trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine

C19H25N7 — CID 171467414

IUPACtrans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESCC(C)c1nn(C)c2ncc(-c3ccnc(N[C@H]4CC[C@H](N)C4)n3)cc12
InChIInChI=1S/C19H25N7/c1-11(2)17-15-8-12(10-22-18(15)26(3)25-17)16-6-7-21-19(24-16)23-14-5-4-13(20)9-14/h6-8,10-11,13-14H,4-5,9,20H2,1-3H3,(H,21,23,24)/t13-,14-/m0/s1
InChIKeyFASPQMWHFPZLBO-KBPBESRZSA-N
MW351.46 g/mol
LogP2.84
Rot. Bonds4

About trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine (PubChem CID 171467414) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
PubChem CID171467414
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametrans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESCC(C)c1nn(C)c2ncc(-c3ccnc(N[C@H]4CC[C@H](N)C4)n3)cc12
InChIInChI=1S/C19H25N7/c1-11(2)17-15-8-12(10-22-18(15)26(3)25-17)16-6-7-21-19(24-16)23-14-5-4-13(20)9-14/h6-8,10-11,13-14H,4-5,9,20H2,1-3H3,(H,21,23,24)/t13-,14-/m0/s1
InChIKeyFASPQMWHFPZLBO-KBPBESRZSA-N
XLogP2.84
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine (CID 171467414) is trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine is CC(C)c1nn(C)c2ncc(-c3ccnc(N[C@H]4CC[C@H](N)C4)n3)cc12.
What is the InChIKey of trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The InChIKey is FASPQMWHFPZLBO-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25N7/c1-11(2)17-15-8-12(10-22-18(15)26(3)25-17)16-6-7-21-19(24-16)23-14-5-4-13(20)9-14/h6-8,10-11,13-14H,4-5,9,20H2,1-3H3,(H,21,23,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine has a molecular weight of 351.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).