3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C44H42N12O4 — CID 163671176

IUPAC3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1C(=O)c1c[nH]c2ncccc12.Cc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1Cc1c[nH]c2ncc(O)cc12
InChIInChI=1S/C22H22N6O2.C22H20N6O2/c1-13-14(8-15-10-23-20-17(15)9-16(29)11-24-20)4-5-19(26-13)18-12-25-22-27(2)6-3-7-28(22)21(18)30;1-13-14(19(29)16-11-24-20-15(16)5-3-8-23-20)6-7-18(26-13)17-12-25-22-27(2)9-4-10-28(22)21(17)30/h4-5,9-12,29H,3,6-8H2,1-2H3,(H,23,24);3,5-8,11-12H,4,9-10H2,1-2H3,(H,23,24)
InChIKeyJCQQFPCPMRGRQN-UHFFFAOYSA-N
MW802.90 g/mol
LogP5.19
Rot. Bonds6

About 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 163671176) has the molecular formula C44H42N12O4 and a molecular weight of 802.90 g/mol. Its IUPAC name is 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID163671176
Molecular FormulaC44H42N12O4
Molecular Weight802.90 g/mol
Exact Mass802.35
IUPAC Name3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1C(=O)c1c[nH]c2ncccc12.Cc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1Cc1c[nH]c2ncc(O)cc12
InChIInChI=1S/C22H22N6O2.C22H20N6O2/c1-13-14(8-15-10-23-20-17(15)9-16(29)11-24-20)4-5-19(26-13)18-12-25-22-27(2)6-3-7-28(22)21(18)30;1-13-14(19(29)16-11-24-20-15(16)5-3-8-23-20)6-7-18(26-13)17-12-25-22-27(2)9-4-10-28(22)21(17)30/h4-5,9-12,29H,3,6-8H2,1-2H3,(H,23,24);3,5-8,11-12H,4,9-10H2,1-2H3,(H,23,24)
InChIKeyJCQQFPCPMRGRQN-UHFFFAOYSA-N
XLogP5.19
TPSA196.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-hydroxy-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolo[2,3-b]pyridin-3-one
CID 136245072
1-[4-(5-hydroxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)indol-1-yl]-3-pyridin-3-ylpropan-1-one
CID 58065928
4-(5-hydroxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-N-(pyridin-3-ylmethyl)indole-1-carboxamide
CID 58087392
(4-ethylpiperazin-1-yl)-[5-[3-(2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]methanone
CID 71166575
[5-[3-(2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 71166577
N-[3-(hydroxymethyl)-4-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide
CID 72201778
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 117831016
1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453536
1H-pyrrolo[2,3-b]pyridin-5-yl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453538
6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-1-methyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydroisoquinoline-2-carboxylic acid
CID 135373393
8-[3-(Dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 136644096
11-(4-Hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 136644099

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 163671176) is 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is Cc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1C(=O)c1c[nH]c2ncccc12.Cc1nc(-c2cnc3n(c2=O)CCCN3C)ccc1Cc1c[nH]c2ncc(O)cc12.
What is the InChIKey of 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is JCQQFPCPMRGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C22H20N6O2/c1-13-14(8-15-10-23-20-17(15)9-16(29)11-24-20)4-5-19(26-13)18-12-25-22-27(2)6-3-7-28(22)21(18)30;1-13-14(19(29)16-11-24-20-15(16)5-3-8-23-20)6-7-18(26-13)17-12-25-22-27(2)9-4-10-28(22)21(17)30/h4-5,9-12,29H,3,6-8H2,1-2H3,(H,23,24);3,5-8,11-12H,4,9-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 802.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methyl-2-pyridinyl]-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;9-methyl-3-[6-methyl-5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163671176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).