N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide

C29H29ClN6O4 — CID 25016488

IUPACN'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)Cc2cccc(Cl)c2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C29H29ClN6O4/c1-17-6-7-19(27(38)35-34-25(37)13-18-4-3-5-21(30)12-18)14-23(17)24-15-20-16-31-29(32-22-8-10-40-11-9-22)33-26(20)36(2)28(24)39/h3-7,12,14-16,22H,8-11,13H2,1-2H3,(H,34,37)(H,35,38)(H,31,32,33)
InChIKeyRKKFTIPGZHNDEV-UHFFFAOYSA-N
MW561.04 g/mol
LogP3.55
Rot. Bonds6

About N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide

N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide (PubChem CID 25016488) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide
PubChem CID25016488
Molecular FormulaC29H29ClN6O4
Molecular Weight561.04 g/mol
Exact Mass560.19
IUPAC NameN'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)Cc2cccc(Cl)c2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C29H29ClN6O4/c1-17-6-7-19(27(38)35-34-25(37)13-18-4-3-5-21(30)12-18)14-23(17)24-15-20-16-31-29(32-22-8-10-40-11-9-22)33-26(20)36(2)28(24)39/h3-7,12,14-16,22H,8-11,13H2,1-2H3,(H,34,37)(H,35,38)(H,31,32,33)
InChIKeyRKKFTIPGZHNDEV-UHFFFAOYSA-N
XLogP3.55
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide?
The IUPAC name of N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide (CID 25016488) is N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide?
The canonical SMILES for N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)Cc2cccc(Cl)c2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O.
What is the InChIKey of N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide?
The InChIKey is RKKFTIPGZHNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-17-6-7-19(27(38)35-34-25(37)13-18-4-3-5-21(30)12-18)14-23(17)24-15-20-16-31-29(32-22-8-10-40-11-9-22)33-26(20)36(2)28(24)39/h3-7,12,14-16,22H,8-11,13H2,1-2H3,(H,34,37)(H,35,38)(H,31,32,33).
What are the key properties of N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide?
N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide has a molecular weight of 561.04 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenyl)acetyl]-4-methyl-3-[8-methyl-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzohydrazide is sourced from PubChem (CID 25016488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).