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

C18H20ClN5O3 — CID 89100740

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

(1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 89100740) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
• PubChem CID: 89100740
• Molecular Formula: C18H20ClN5O3
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.13
• IUPAC Name: (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
• SMILES: COc1ncccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)C[C@H]1O
• InChI: InChI=1S/C18H20ClN5O3/c1-27-17-11(3-2-6-21-17)4-5-12-15(19)23-18(20)24-16(12)22-13-7-10(9-25)8-14(13)26/h2-3,6,10,13-14,25-26H,7-9H2,1H3,(H3,20,22,23,24)/t10-,13+,14+/m0/s1
• InChIKey: HUFSHEYAHZVRTE-ZLKJLUDKSA-N
• XLogP: 1.06
• TPSA: 126.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
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,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?

The IUPAC name of (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (CID 89100740) is (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

What is the SMILES notation for (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?

The canonical SMILES for (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is COc1ncccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)C[C@H]1O.

What is the InChIKey of (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?

The InChIKey is HUFSHEYAHZVRTE-ZLKJLUDKSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-27-17-11(3-2-6-21-17)4-5-12-15(19)23-18(20)24-16(12)22-13-7-10(9-25)8-14(13)26/h2-3,6,10,13-14,25-26H,7-9H2,1H3,(H3,20,22,23,24)/t10-,13+,14+/m0/s1.

What are the key properties of (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?

(1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 389.84 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 89100740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).