(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C24H24F3N9O3 — CID 86727122

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H24F3N9O3/c1-13(36-12-30-19-18(36)21(38)34(3)23(39)33(19)2)20(37)32-17-8-4-6-15(31-17)14-10-28-22(29-11-14)35-9-5-7-16(35)24(25,26)27/h4,6,8,10-13,16H,5,7,9H2,1-3H3,(H,31,32,37)/t13-,16-/m0/s1
InChIKeyQNLGKNMVRXSLGJ-BBRMVZONSA-N
MW543.51 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 86727122) has the molecular formula C24H24F3N9O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID86727122
Molecular FormulaC24H24F3N9O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H24F3N9O3/c1-13(36-12-30-19-18(36)21(38)34(3)23(39)33(19)2)20(37)32-17-8-4-6-15(31-17)14-10-28-22(29-11-14)35-9-5-7-16(35)24(25,26)27/h4,6,8,10-13,16H,5,7,9H2,1-3H3,(H,31,32,37)/t13-,16-/m0/s1
InChIKeyQNLGKNMVRXSLGJ-BBRMVZONSA-N
XLogP2.02
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 86727122) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is QNLGKNMVRXSLGJ-BBRMVZONSA-N. The full InChI is InChI=1S/C24H24F3N9O3/c1-13(36-12-30-19-18(36)21(38)34(3)23(39)33(19)2)20(37)32-17-8-4-6-15(31-17)14-10-28-22(29-11-14)35-9-5-7-16(35)24(25,26)27/h4,6,8,10-13,16H,5,7,9H2,1-3H3,(H,31,32,37)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 543.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 86727122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).