5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H19ClFN9O — CID 90064244

IUPAC5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)C[C@H](F)CN1c1ncnc2nc[nH]c12
InChIInChI=1S/C22H19ClFN9O/c1-22(8-13(24)9-32(22)19-16-18(27-11-26-16)28-12-29-19)21-30-33-7-5-15(23)17(33)20(34)31(21)10-14-4-2-3-6-25-14/h2-7,11-13H,8-10H2,1H3,(H,26,27,28,29)/t13-,22-/m0/s1
InChIKeyAQUNLTPHXFCPII-XMHCIUCPSA-N
MW479.91 g/mol
LogP2.72
Rot. Bonds4

About 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90064244) has the molecular formula C22H19ClFN9O and a molecular weight of 479.91 g/mol. Its IUPAC name is 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90064244
Molecular FormulaC22H19ClFN9O
Molecular Weight479.91 g/mol
Exact Mass479.14
IUPAC Name5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)C[C@H](F)CN1c1ncnc2nc[nH]c12
InChIInChI=1S/C22H19ClFN9O/c1-22(8-13(24)9-32(22)19-16-18(27-11-26-16)28-12-29-19)21-30-33-7-5-15(23)17(33)20(34)31(21)10-14-4-2-3-6-25-14/h2-7,11-13H,8-10H2,1H3,(H,26,27,28,29)/t13-,22-/m0/s1
InChIKeyAQUNLTPHXFCPII-XMHCIUCPSA-N
XLogP2.72
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90064244) is 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)C[C@H](F)CN1c1ncnc2nc[nH]c12.
What is the InChIKey of 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AQUNLTPHXFCPII-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H19ClFN9O/c1-22(8-13(24)9-32(22)19-16-18(27-11-26-16)28-12-29-19)21-30-33-7-5-15(23)17(33)20(34)31(21)10-14-4-2-3-6-25-14/h2-7,11-13H,8-10H2,1H3,(H,26,27,28,29)/t13-,22-/m0/s1.
What are the key properties of 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 479.91 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S,4S)-4-fluoro-2-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90064244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).