[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone

C26H35IN8O3 — CID 144898178

IUPAC[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCN(I)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(O)N2C
InChIInChI=1S/C26H35IN8O3/c1-31-9-8-23(36)32(2)21-17-28-26(30-24(21)31)29-20-5-4-18(16-22(20)38-3)25(37)34-10-6-19(7-11-34)33-12-14-35(27)15-13-33/h4-5,8-9,16-17,19,23,36H,6-7,10-15H2,1-3H3,(H,28,29,30)
InChIKeyBCWOEOVMGKSWSP-UHFFFAOYSA-N
MW634.52 g/mol
LogP2.52
Rot. Bonds5

About [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone

[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 144898178) has the molecular formula C26H35IN8O3 and a molecular weight of 634.52 g/mol. Its IUPAC name is [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID144898178
Molecular FormulaC26H35IN8O3
Molecular Weight634.52 g/mol
Exact Mass634.19
IUPAC Name[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCN(I)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(O)N2C
InChIInChI=1S/C26H35IN8O3/c1-31-9-8-23(36)32(2)21-17-28-26(30-24(21)31)29-20-5-4-18(16-22(20)38-3)25(37)34-10-6-19(7-11-34)33-12-14-35(27)15-13-33/h4-5,8-9,16-17,19,23,36H,6-7,10-15H2,1-3H3,(H,28,29,30)
InChIKeyBCWOEOVMGKSWSP-UHFFFAOYSA-N
XLogP2.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44547051
[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 69088474
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58539158
4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 146407442
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295

Frequently Asked Questions

What is the IUPAC name of [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone (CID 144898178) is [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(N3CCN(I)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)C=CC(O)N2C.
What is the InChIKey of [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is BCWOEOVMGKSWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35IN8O3/c1-31-9-8-23(36)32(2)21-17-28-26(30-24(21)31)29-20-5-4-18(16-22(20)38-3)25(37)34-10-6-19(7-11-34)33-12-14-35(27)15-13-33/h4-5,8-9,16-17,19,23,36H,6-7,10-15H2,1-3H3,(H,28,29,30).
What are the key properties of [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone?
[4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 634.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-hydroxy-5,9-dimethyl-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-[4-(4-iodopiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 144898178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).