(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine

C48H62N16O7 — CID 159194187

IUPAC(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine
SMILESC[C@@H](O)C(=O)N1CCN(Cc2cccc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.C[C@@H](O)C(=O)O.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cccc23)cn1
InChIInChI=1S/C24H30N8O3.C21H26N8O.C3H6O3/c1-16(33)22(34)31-7-5-30(6-8-31)15-17-3-2-4-19-20(17)28-24(32-9-11-35-12-10-32)29-21(19)18-13-26-23(25)27-14-18;22-20-24-12-16(13-25-20)19-17-3-1-2-15(14-28-6-4-23-5-7-28)18(17)26-21(27-19)29-8-10-30-11-9-29;1-2(4)3(5)6/h2-4,13-14,16,33H,5-12,15H2,1H3,(H2,25,26,27);1-3,12-13,23H,4-11,14H2,(H2,22,24,25);2,4H,1H3,(H,5,6)/t16-;;2-/m1.1/s1
InChIKeyKOLMEXHTFLPXMQ-BCMNUFEESA-N
MW975.13 g/mol
LogP0.89
Rot. Bonds10

About (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine

(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine (PubChem CID 159194187) has the molecular formula C48H62N16O7 and a molecular weight of 975.13 g/mol. Its IUPAC name is (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine
PubChem CID159194187
Molecular FormulaC48H62N16O7
Molecular Weight975.13 g/mol
Exact Mass974.50
IUPAC Name(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine
SMILESC[C@@H](O)C(=O)N1CCN(Cc2cccc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.C[C@@H](O)C(=O)O.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cccc23)cn1
InChIInChI=1S/C24H30N8O3.C21H26N8O.C3H6O3/c1-16(33)22(34)31-7-5-30(6-8-31)15-17-3-2-4-19-20(17)28-24(32-9-11-35-12-10-32)29-21(19)18-13-26-23(25)27-14-18;22-20-24-12-16(13-25-20)19-17-3-1-2-15(14-28-6-4-23-5-7-28)18(17)26-21(27-19)29-8-10-30-11-9-29;1-2(4)3(5)6/h2-4,13-14,16,33H,5-12,15H2,1H3,(H2,25,26,27);1-3,12-13,23H,4-11,14H2,(H2,22,24,25);2,4H,1H3,(H,5,6)/t16-;;2-/m1.1/s1
InChIKeyKOLMEXHTFLPXMQ-BCMNUFEESA-N
XLogP0.89
TPSA296.68 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.13
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

US20240300937, Example 13
CID 172150110
N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162767
N-[2-[7-fluoro-2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162769
N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162985
1-[4-[[4-(2-Aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 122502415
Tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate
CID 122502475
1-[4-[[4-(2-Aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 122502477
1-[5-[4-[(2,5-Dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]-3-hydroxypyrrolidin-2-one
CID 153909616
(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 157149494
(E)-4-fluoro-1-[4-[8-fluoro-2-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 173893962
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate
CID 59550799
2,8-dihydro-1H-pyrido[3,4-d]pyrimidine-7-carboxylic acid;(3S)-4-[2-(1H-indol-5-yl)-7-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 68554234

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine?
The IUPAC name of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine (CID 159194187) is (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine?
The canonical SMILES for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine is C[C@@H](O)C(=O)N1CCN(Cc2cccc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.C[C@@H](O)C(=O)O.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cccc23)cn1.
What is the InChIKey of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine?
The InChIKey is KOLMEXHTFLPXMQ-BCMNUFEESA-N. The full InChI is InChI=1S/C24H30N8O3.C21H26N8O.C3H6O3/c1-16(33)22(34)31-7-5-30(6-8-31)15-17-3-2-4-19-20(17)28-24(32-9-11-35-12-10-32)29-21(19)18-13-26-23(25)27-14-18;22-20-24-12-16(13-25-20)19-17-3-1-2-15(14-28-6-4-23-5-7-28)18(17)26-21(27-19)29-8-10-30-11-9-29;1-2(4)3(5)6/h2-4,13-14,16,33H,5-12,15H2,1H3,(H2,25,26,27);1-3,12-13,23H,4-11,14H2,(H2,22,24,25);2,4H,1H3,(H,5,6)/t16-;;2-/m1.1/s1.
What are the key properties of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine?
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine has a molecular weight of 975.13 g/mol, XLogP of 0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 159194187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).