trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C23H27N9O2 — CID 90389929

IUPACtrans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1
InChIInChI=1S/C23H27N9O2/c1-23(2,34)13-31-12-16(10-26-31)14-4-7-18(8-5-14)32-21-19(29-30-32)11-25-22(28-21)27-17-6-3-15(9-17)20(24)33/h4-5,7-8,10-12,15,17,34H,3,6,9,13H2,1-2H3,(H2,24,33)(H,25,27,28)/t15-,17-/m1/s1
InChIKeyIPDPLFBNSFRVNP-NVXWUHKLSA-N
MW461.53 g/mol
LogP1.91
Rot. Bonds7

About trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90389929) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90389929
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Nametrans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1
InChIInChI=1S/C23H27N9O2/c1-23(2,34)13-31-12-16(10-26-31)14-4-7-18(8-5-14)32-21-19(29-30-32)11-25-22(28-21)27-17-6-3-15(9-17)20(24)33/h4-5,7-8,10-12,15,17,34H,3,6,9,13H2,1-2H3,(H2,24,33)(H,25,27,28)/t15-,17-/m1/s1
InChIKeyIPDPLFBNSFRVNP-NVXWUHKLSA-N
XLogP1.91
TPSA149.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90389929) is trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is CC(C)(O)Cn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is IPDPLFBNSFRVNP-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-23(2,34)13-31-12-16(10-26-31)14-4-7-18(8-5-14)32-21-19(29-30-32)11-25-22(28-21)27-17-6-3-15(9-17)20(24)33/h4-5,7-8,10-12,15,17,34H,3,6,9,13H2,1-2H3,(H2,24,33)(H,25,27,28)/t15-,17-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90389929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).