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

C18H27N5 — CID 171409670

IUPACtrans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESCc1cnn2c(N[C@H]3CC[C@H](N)C3)cc(CC3(C)CCC3)nc12
InChIInChI=1S/C18H27N5/c1-12-11-20-23-16(21-14-5-4-13(19)8-14)9-15(22-17(12)23)10-18(2)6-3-7-18/h9,11,13-14,21H,3-8,10,19H2,1-2H3/t13-,14-/m0/s1
InChIKeyQKJLCCDHYOBZJI-KBPBESRZSA-N
MW313.45 g/mol
LogP3.06
Rot. Bonds4

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

trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 171409670) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
PubChem CID171409670
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Nametrans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESCc1cnn2c(N[C@H]3CC[C@H](N)C3)cc(CC3(C)CCC3)nc12
InChIInChI=1S/C18H27N5/c1-12-11-20-23-16(21-14-5-4-13(19)8-14)9-15(22-17(12)23)10-18(2)6-3-7-18/h9,11,13-14,21H,3-8,10,19H2,1-2H3/t13-,14-/m0/s1
InChIKeyQKJLCCDHYOBZJI-KBPBESRZSA-N
XLogP3.06
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,3S)-3-N-[5-[(1-methylcyclopropyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409749
trans-(1S,3S)-3-N-[5-[(1R)-1-cyclopentylethyl]-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409748
trans-(1S,3S)-3-N-[5-(dicyclopropylmethyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418444
trans-(1S,3S)-3-N-[5-(cyclopentylmethyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409689
N-cyclopropyl-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 126491418
trans-(1S,3S)-3-N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
CID 146502890
trans-(1S,3S)-3-N-[5-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 170418374
trans-(1S,3S)-3-N-[3-chloro-5-[(1R)-1-cyclopropylethyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409632
trans-(1S,3S)-3-N-[5-(2-cyclopropylpropan-2-yl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409692
7-[[(1S,3S)-3-aminocyclopentyl]amino]-5-(dicyclopropylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171409738
trans-(1S,3S)-3-N-[5-(1-cyclobutylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
CID 171409638
7-chloro-5-(cyclohexylmethyl)-3-methylpyrazolo[1,5-a]pyrimidine
CID 89351662

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 171409670) is trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is Cc1cnn2c(N[C@H]3CC[C@H](N)C3)cc(CC3(C)CCC3)nc12.
What is the InChIKey of trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The InChIKey is QKJLCCDHYOBZJI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N5/c1-12-11-20-23-16(21-14-5-4-13(19)8-14)9-15(22-17(12)23)10-18(2)6-3-7-18/h9,11,13-14,21H,3-8,10,19H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[3-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 313.45 g/mol, XLogP of 3.06, 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-methyl-5-[(1-methylcyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171409670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).