trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

C18H27N5 — CID 146558706

IUPACtrans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESCC1CCC(c2cc(N[C@H]3CC[C@H](N)C3)n3nccc3n2)CC1
InChIInChI=1S/C18H27N5/c1-12-2-4-13(5-3-12)16-11-18(21-15-7-6-14(19)10-15)23-17(22-16)8-9-20-23/h8-9,11-15,21H,2-7,10,19H2,1H3/t12?,13?,14-,15-/m0/s1
InChIKeyKQLRVUSONUPAJI-WUCCLRPBSA-N
MW313.45 g/mol
LogP3.31
Rot. Bonds3

About trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 146558706) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
PubChem CID146558706
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Nametrans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESCC1CCC(c2cc(N[C@H]3CC[C@H](N)C3)n3nccc3n2)CC1
InChIInChI=1S/C18H27N5/c1-12-2-4-13(5-3-12)16-11-18(21-15-7-6-14(19)10-15)23-17(22-16)8-9-20-23/h8-9,11-15,21H,2-7,10,19H2,1H3/t12?,13?,14-,15-/m0/s1
InChIKeyKQLRVUSONUPAJI-WUCCLRPBSA-N
XLogP3.31
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 146558706) is trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is CC1CCC(c2cc(N[C@H]3CC[C@H](N)C3)n3nccc3n2)CC1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The InChIKey is KQLRVUSONUPAJI-WUCCLRPBSA-N. The full InChI is InChI=1S/C18H27N5/c1-12-2-4-13(5-3-12)16-11-18(21-15-7-6-14(19)10-15)23-17(22-16)8-9-20-23/h8-9,11-15,21H,2-7,10,19H2,1H3/t12?,13?,14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 313.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[5-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 146558706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).