4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide

C25H35N5O3 — CID 67087090

IUPAC4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESO=C1CC[C@@H](Nc2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CN1
InChIInChI=1S/C25H35N5O3/c31-20-6-5-18(12-26-20)28-24-27-13-19(22(30-24)15-3-1-2-4-15)23(32)29-21-16-7-14-8-17(21)11-25(33,9-14)10-16/h13-18,21,33H,1-12H2,(H,26,31)(H,29,32)(H,27,28,30)/t14?,16?,17?,18-,21?,25?/m1/s1
InChIKeyXKZKVWRIDDFALN-APQISEPPSA-N
MW453.59 g/mol
LogP2.49
Rot. Bonds5

About 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide

4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 67087090) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID67087090
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESO=C1CC[C@@H](Nc2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CN1
InChIInChI=1S/C25H35N5O3/c31-20-6-5-18(12-26-20)28-24-27-13-19(22(30-24)15-3-1-2-4-15)23(32)29-21-16-7-14-8-17(21)11-25(33,9-14)10-16/h13-18,21,33H,1-12H2,(H,26,31)(H,29,32)(H,27,28,30)/t14?,16?,17?,18-,21?,25?/m1/s1
InChIKeyXKZKVWRIDDFALN-APQISEPPSA-N
XLogP2.49
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide (CID 67087090) is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide is O=C1CC[C@@H](Nc2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CN1.
What is the InChIKey of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is XKZKVWRIDDFALN-APQISEPPSA-N. The full InChI is InChI=1S/C25H35N5O3/c31-20-6-5-18(12-26-20)28-24-27-13-19(22(30-24)15-3-1-2-4-15)23(32)29-21-16-7-14-8-17(21)11-25(33,9-14)10-16/h13-18,21,33H,1-12H2,(H,26,31)(H,29,32)(H,27,28,30)/t14?,16?,17?,18-,21?,25?/m1/s1.
What are the key properties of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide?
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 67087090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).