2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one

C21H25ClN6O2 — CID 71288766

IUPAC2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
SMILESO=C1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C21H25ClN6O2/c22-14-10-23-18(24-11-14)13-4-8-28(9-5-13)20-25-15-2-3-16(30)17(15)19(26-20)27-21(12-29)6-1-7-21/h10-11,13,29H,1-9,12H2,(H,25,26,27)
InChIKeyMXSKYNOTLWDYDQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one

2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one (PubChem CID 71288766) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
PubChem CID71288766
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
SMILESO=C1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C21H25ClN6O2/c22-14-10-23-18(24-11-14)13-4-8-28(9-5-13)20-25-15-2-3-16(30)17(15)19(26-20)27-21(12-29)6-1-7-21/h10-11,13,29H,1-9,12H2,(H,25,26,27)
InChIKeyMXSKYNOTLWDYDQ-UHFFFAOYSA-N
XLogP2.76
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one (CID 71288766) is 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The canonical SMILES for 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one is O=C1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The InChIKey is MXSKYNOTLWDYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-14-10-23-18(24-11-14)13-4-8-28(9-5-13)20-25-15-2-3-16(30)17(15)19(26-20)27-21(12-29)6-1-7-21/h10-11,13,29H,1-9,12H2,(H,25,26,27).
What are the key properties of 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one has a molecular weight of 428.92 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one is sourced from PubChem (CID 71288766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).