1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride

C26H32Cl2N4OS — CID 70284670

IUPAC1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCC1CCN(Cc2cccs2)CC1)c1ccc(Nc2ncnc3c2CCC3)cc1
InChIInChI=1S/C26H30N4OS.2ClH/c31-25(11-6-19-12-14-30(15-13-19)17-22-3-2-16-32-22)20-7-9-21(10-8-20)29-26-23-4-1-5-24(23)27-18-28-26;;/h2-3,7-10,16,18-19H,1,4-6,11-15,17H2,(H,27,28,29);2*1H
InChIKeyYYHRJUXMRBHBHS-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.49
Rot. Bonds8

About 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride

1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride (PubChem CID 70284670) has the molecular formula C26H32Cl2N4OS and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride
PubChem CID70284670
Molecular FormulaC26H32Cl2N4OS
Molecular Weight519.54 g/mol
Exact Mass518.17
IUPAC Name1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCC1CCN(Cc2cccs2)CC1)c1ccc(Nc2ncnc3c2CCC3)cc1
InChIInChI=1S/C26H30N4OS.2ClH/c31-25(11-6-19-12-14-30(15-13-19)17-22-3-2-16-32-22)20-7-9-21(10-8-20)29-26-23-4-1-5-24(23)27-18-28-26;;/h2-3,7-10,16,18-19H,1,4-6,11-15,17H2,(H,27,28,29);2*1H
InChIKeyYYHRJUXMRBHBHS-UHFFFAOYSA-N
XLogP6.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride (CID 70284670) is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCC1CCN(Cc2cccs2)CC1)c1ccc(Nc2ncnc3c2CCC3)cc1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride?
The InChIKey is YYHRJUXMRBHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS.2ClH/c31-25(11-6-19-12-14-30(15-13-19)17-22-3-2-16-32-22)20-7-9-21(10-8-20)29-26-23-4-1-5-24(23)27-18-28-26;;/h2-3,7-10,16,18-19H,1,4-6,11-15,17H2,(H,27,28,29);2*1H.
What are the key properties of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride?
1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride has a molecular weight of 519.54 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 70284670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).