trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C21H23N9O — CID 90397901

IUPACtrans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILES[H]/N=C/CCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C21H23N9O/c22-8-1-9-29-13-15(11-24-29)14-2-5-17(6-3-14)30-20-19(27-28-30)12-23-21(26-20)25-16-4-7-18(31)10-16/h2-3,5-6,8,11-13,16,18,22,31H,1,4,7,9-10H2,(H,23,25,26)/b22-8+/t16-,18-/m1/s1
InChIKeyRJFWONOBAMICDP-DFFSTIJDSA-N
MW417.48 g/mol
LogP2.44
Rot. Bonds7

About trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90397901) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID90397901
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Nametrans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILES[H]/N=C/CCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1
InChIInChI=1S/C21H23N9O/c22-8-1-9-29-13-15(11-24-29)14-2-5-17(6-3-14)30-20-19(27-28-30)12-23-21(26-20)25-16-4-7-18(31)10-16/h2-3,5-6,8,11-13,16,18,22,31H,1,4,7,9-10H2,(H,23,25,26)/b22-8+/t16-,18-/m1/s1
InChIKeyRJFWONOBAMICDP-DFFSTIJDSA-N
XLogP2.44
TPSA130.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90397901) is trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is [H]/N=C/CCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](O)C5)nc43)cc2)cn1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is RJFWONOBAMICDP-DFFSTIJDSA-N. The full InChI is InChI=1S/C21H23N9O/c22-8-1-9-29-13-15(11-24-29)14-2-5-17(6-3-14)30-20-19(27-28-30)12-23-21(26-20)25-16-4-7-18(31)10-16/h2-3,5-6,8,11-13,16,18,22,31H,1,4,7,9-10H2,(H,23,25,26)/b22-8+/t16-,18-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[3-[4-[1-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 417.48 g/mol, XLogP of 2.44, 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-(3-iminopropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90397901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).