(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

C18H22ClN7O — CID 86295836

IUPAC(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15(25-8-6-12(27)10-25)13-16(22-17)26(24-23-13)9-11-5-4-7-20-14(11)19/h4-5,7,12,27H,6,8-10H2,1-3H3/t12-/m0/s1
InChIKeyBYXUCUMESCMBLO-LBPRGKRZSA-N
MW387.88 g/mol
LogP2.19
Rot. Bonds3

About (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (PubChem CID 86295836) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
PubChem CID86295836
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15(25-8-6-12(27)10-25)13-16(22-17)26(24-23-13)9-11-5-4-7-20-14(11)19/h4-5,7,12,27H,6,8-10H2,1-3H3/t12-/m0/s1
InChIKeyBYXUCUMESCMBLO-LBPRGKRZSA-N
XLogP2.19
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (CID 86295836) is (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3cccnc3Cl)c2n1.
What is the InChIKey of (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The InChIKey is BYXUCUMESCMBLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15(25-8-6-12(27)10-25)13-16(22-17)26(24-23-13)9-11-5-4-7-20-14(11)19/h4-5,7,12,27H,6,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol has a molecular weight of 387.88 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86295836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).