1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea

C22H32N6O2 — CID 91754589

IUPAC1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)
InChIKeyQJPUIIKZKMYPSK-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea

1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea (PubChem CID 91754589) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea
PubChem CID91754589
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)
InChIKeyQJPUIIKZKMYPSK-UHFFFAOYSA-N
XLogP3.34
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea (CID 91754589) is 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea?
The InChIKey is QJPUIIKZKMYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30).
What are the key properties of 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea?
1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea has a molecular weight of 412.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-ylurea is sourced from PubChem (CID 91754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).