N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C27H27N5O2 — CID 139377951

IUPACN-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(-n3c(C)cc4c(C)cccc43)nc3c2COCC3)cc1
InChIInChI=1S/C27H27N5O2/c1-4-25(33)29-20-10-8-19(9-11-20)15-28-26-22-16-34-13-12-23(22)30-27(31-26)32-18(3)14-21-17(2)6-5-7-24(21)32/h4-11,14H,1,12-13,15-16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyOOBBWNJCJJWPAN-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.85
Rot. Bonds6

About N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 139377951) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID139377951
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(-n3c(C)cc4c(C)cccc43)nc3c2COCC3)cc1
InChIInChI=1S/C27H27N5O2/c1-4-25(33)29-20-10-8-19(9-11-20)15-28-26-22-16-34-13-12-23(22)30-27(31-26)32-18(3)14-21-17(2)6-5-7-24(21)32/h4-11,14H,1,12-13,15-16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyOOBBWNJCJJWPAN-UHFFFAOYSA-N
XLogP4.85
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
CID 155547513
N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
CID 155510447
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145205508
N-benzyl-2-(2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73051280
1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
CID 130423820
[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206016
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 139377951) is N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNc2nc(-n3c(C)cc4c(C)cccc43)nc3c2COCC3)cc1.
What is the InChIKey of N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is OOBBWNJCJJWPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-4-25(33)29-20-10-8-19(9-11-20)15-28-26-22-16-34-13-12-23(22)30-27(31-26)32-18(3)14-21-17(2)6-5-7-24(21)32/h4-11,14H,1,12-13,15-16H2,2-3H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2,4-dimethylindol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 139377951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).