(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C18H20ClN5O4 — CID 57402834

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O4/c1-28-13-4-5-21-7-9(13)2-3-11-16(19)23-18(20)24-17(11)22-12-6-10(8-25)14(26)15(12)27/h4-5,7,10,12,14-15,25-27H,6,8H2,1H3,(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1
InChIKeyAPXZTXPRJBHWFT-LTZCYQRMSA-N
MW405.84 g/mol
LogP0.03
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 57402834) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID57402834
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O4/c1-28-13-4-5-21-7-9(13)2-3-11-16(19)23-18(20)24-17(11)22-12-6-10(8-25)14(26)15(12)27/h4-5,7,10,12,14-15,25-27H,6,8H2,1H3,(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1
InChIKeyAPXZTXPRJBHWFT-LTZCYQRMSA-N
XLogP0.03
TPSA146.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 57402834) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is COc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is APXZTXPRJBHWFT-LTZCYQRMSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-28-13-4-5-21-7-9(13)2-3-11-16(19)23-18(20)24-17(11)22-12-6-10(8-25)14(26)15(12)27/h4-5,7,10,12,14-15,25-27H,6,8H2,1H3,(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 405.84 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 57402834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).