2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

C19H22F3N9O — CID 143435843

IUPAC2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Nc1nc(-c2c[nH]c3ncncc23)nc(N2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H22F3N9O/c1-2-13(16(32)25-9-19(20,21)22)27-17-28-15(29-18(30-17)31-5-3-4-6-31)12-8-24-14-11(12)7-23-10-26-14/h7-8,10,13H,2-6,9H2,1H3,(H,25,32)(H,23,24,26)(H,27,28,29,30)
InChIKeyMEGGJKFHBKQUGF-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.28
Rot. Bonds7

About 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 143435843) has the molecular formula C19H22F3N9O and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID143435843
Molecular FormulaC19H22F3N9O
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Nc1nc(-c2c[nH]c3ncncc23)nc(N2CCCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H22F3N9O/c1-2-13(16(32)25-9-19(20,21)22)27-17-28-15(29-18(30-17)31-5-3-4-6-31)12-8-24-14-11(12)7-23-10-26-14/h7-8,10,13H,2-6,9H2,1H3,(H,25,32)(H,23,24,26)(H,27,28,29,30)
InChIKeyMEGGJKFHBKQUGF-UHFFFAOYSA-N
XLogP2.28
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160992024
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
(2R)-1-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71111543
(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58964352
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 143435847
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 58964348
2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303848
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123911143
cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 58964326
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779

Frequently Asked Questions

What is the IUPAC name of 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 143435843) is 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CCC(Nc1nc(-c2c[nH]c3ncncc23)nc(N2CCCC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is MEGGJKFHBKQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O/c1-2-13(16(32)25-9-19(20,21)22)27-17-28-15(29-18(30-17)31-5-3-4-6-31)12-8-24-14-11(12)7-23-10-26-14/h7-8,10,13H,2-6,9H2,1H3,(H,25,32)(H,23,24,26)(H,27,28,29,30).
What are the key properties of 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 449.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 143435843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).