trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

C16H22ClN5 — CID 171409632

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

trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 171409632) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
• PubChem CID: 171409632
• Molecular Formula: C16H22ClN5
• Molecular Weight: 319.84 g/mol
• Exact Mass: 319.16
• IUPAC Name: trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
• SMILES: C[C@@H](c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1)C1CC1
• InChI: InChI=1S/C16H22ClN5/c1-9(10-2-3-10)14-7-15(20-12-5-4-11(18)6-12)22-16(21-14)13(17)8-19-22/h7-12,20H,2-6,18H2,1H3/t9-,11+,12+/m1/s1
• InChIKey: GHFGQZBADJFTAA-USWWRNFRSA-N
• XLogP: 3.19
• TPSA: 68.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.84
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?

The IUPAC name of trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 171409632) is trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

What is the SMILES notation for trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?

The canonical SMILES for trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is C[C@@H](c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1)C1CC1.

What is the InChIKey of trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?

The InChIKey is GHFGQZBADJFTAA-USWWRNFRSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-9(10-2-3-10)14-7-15(20-12-5-4-11(18)6-12)22-16(21-14)13(17)8-19-22/h7-12,20H,2-6,18H2,1H3/t9-,11+,12+/m1/s1.

What are the key properties of trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?

trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 319.84 g/mol, XLogP of 3.19, 4 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-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171409632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).