9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C23H31N7O2 — CID 46844026

IUPAC9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc21
InChIInChI=1S/C23H31N7O2/c1-28-19-15-25-23(27-22(19)30(13-10-21(28)32)16-4-2-3-5-16)26-20-7-6-17(14-24-20)29-11-8-18(31)9-12-29/h6-7,14-16,18,31H,2-5,8-13H2,1H3,(H,24,25,26,27)
InChIKeyWUDDKNUPJTYVAB-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.69
Rot. Bonds4

About 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 46844026) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID46844026
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc21
InChIInChI=1S/C23H31N7O2/c1-28-19-15-25-23(27-22(19)30(13-10-21(28)32)16-4-2-3-5-16)26-20-7-6-17(14-24-20)29-11-8-18(31)9-12-29/h6-7,14-16,18,31H,2-5,8-13H2,1H3,(H,24,25,26,27)
InChIKeyWUDDKNUPJTYVAB-UHFFFAOYSA-N
XLogP2.69
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 46844026) is 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc21.
What is the InChIKey of 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is WUDDKNUPJTYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-28-19-15-25-23(27-22(19)30(13-10-21(28)32)16-4-2-3-5-16)26-20-7-6-17(14-24-20)29-11-8-18(31)9-12-29/h6-7,14-16,18,31H,2-5,8-13H2,1H3,(H,24,25,26,27).
What are the key properties of 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 437.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 46844026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).