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

C18H20ClN5O3 — CID 57401075

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 57401075) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 57401075
• Molecular Formula: C18H20ClN5O3
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.13
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H20ClN5O3/c1-9-4-5-21-7-10(9)2-3-12-16(19)23-18(20)24-17(12)22-13-6-11(8-25)14(26)15(13)27/h4-5,7,11,13-15,25-27H,6,8H2,1H3,(H3,20,22,23,24)/t11-,13-,14-,15+/m1/s1
• InChIKey: VQRSYIHAPQIJKZ-NGFQHRJXSA-N
• XLogP: 0.33
• TPSA: 137.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 57401075) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-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-methyl-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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1ccncc1C#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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is VQRSYIHAPQIJKZ-NGFQHRJXSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-9-4-5-21-7-10(9)2-3-12-16(19)23-18(20)24-17(12)22-13-6-11(8-25)14(26)15(13)27/h4-5,7,11,13-15,25-27H,6,8H2,1H3,(H3,20,22,23,24)/t11-,13-,14-,15+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-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-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 389.84 g/mol, XLogP of 0.33, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(4-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 57401075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).