1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride

C20H26Cl2N4O — CID 70282722

IUPAC1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCNCC1)c1ccc(Nc2ncnc3c2CCC3)cc1
InChIInChI=1S/C20H24N4O.2ClH/c25-19(12-14-8-10-21-11-9-14)15-4-6-16(7-5-15)24-20-17-2-1-3-18(17)22-13-23-20;;/h4-7,13-14,21H,1-3,8-12H2,(H,22,23,24);2*1H
InChIKeyDTOYPPXXKZPGTE-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride

1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride (PubChem CID 70282722) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride
PubChem CID70282722
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCNCC1)c1ccc(Nc2ncnc3c2CCC3)cc1
InChIInChI=1S/C20H24N4O.2ClH/c25-19(12-14-8-10-21-11-9-14)15-4-6-16(7-5-15)24-20-17-2-1-3-18(17)22-13-23-20;;/h4-7,13-14,21H,1-3,8-12H2,(H,22,23,24);2*1H
InChIKeyDTOYPPXXKZPGTE-UHFFFAOYSA-N
XLogP4.12
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride (CID 70282722) is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCNCC1)c1ccc(Nc2ncnc3c2CCC3)cc1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride?
The InChIKey is DTOYPPXXKZPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.2ClH/c25-19(12-14-8-10-21-11-9-14)15-4-6-16(7-5-15)24-20-17-2-1-3-18(17)22-13-23-20;;/h4-7,13-14,21H,1-3,8-12H2,(H,22,23,24);2*1H.
What are the key properties of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride?
1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-2-piperidin-4-ylethanone;dihydrochloride is sourced from PubChem (CID 70282722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).