(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C26H28ClN5O2 — CID 157343251

About (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 157343251) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
• PubChem CID: 157343251
• Molecular Formula: C26H28ClN5O2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.19
• IUPAC Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
• SMILES: Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Cl
• InChI: InChI=1S/C26H28ClN5O2/c27-19-11-16-5-3-15(9-20(16)31-25(19)28)4-6-17-12-22(24(34)23(17)33)32-8-7-18-21(10-14-1-2-14)29-13-30-26(18)32/h3,5,7-9,11,13-14,17,22-24,33-34H,1-2,4,6,10,12H2,(H2,28,31)/t17-,22+,23+,24-/m0/s1
• InChIKey: BGQORXMIWROQCV-YABBVRICSA-N
• XLogP: 4.08
• TPSA: 110.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 157343251) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Cl.

What is the InChIKey of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The InChIKey is BGQORXMIWROQCV-YABBVRICSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-19-11-16-5-3-15(9-20(16)31-25(19)28)4-6-17-12-22(24(34)23(17)33)32-8-7-18-21(10-14-1-2-14)29-13-30-26(18)32/h3,5,7-9,11,13-14,17,22-24,33-34H,1-2,4,6,10,12H2,(H2,28,31)/t17-,22+,23+,24-/m0/s1.

What are the key properties of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 478.00 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 157343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).