2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide

C28H33F4N7O3 — CID 156511796

IUPAC2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide
SMILESNC(=O)C(c1ccncc1)N(CCO)C[C@H](O)CCNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
InChIInChI=1S/C28H33F4N7O3/c29-23-26(35-12-9-22(41)16-38(13-14-40)24(25(33)42)19-7-10-34-11-8-19)36-17-37-27(23)39(21-5-6-21)15-18-1-3-20(4-2-18)28(30,31)32/h1-4,7-8,10-11,17,21-22,24,40-41H,5-6,9,12-16H2,(H2,33,42)(H,35,36,37)/t22-,24?/m1/s1
InChIKeyYNEXPLDMQJBANB-LETIRJCYSA-N
MW591.61 g/mol
LogP2.88
Rot. Bonds15

About 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide

2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide (PubChem CID 156511796) has the molecular formula C28H33F4N7O3 and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide
PubChem CID156511796
Molecular FormulaC28H33F4N7O3
Molecular Weight591.61 g/mol
Exact Mass591.26
IUPAC Name2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide
SMILESNC(=O)C(c1ccncc1)N(CCO)C[C@H](O)CCNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
InChIInChI=1S/C28H33F4N7O3/c29-23-26(35-12-9-22(41)16-38(13-14-40)24(25(33)42)19-7-10-34-11-8-19)36-17-37-27(23)39(21-5-6-21)15-18-1-3-20(4-2-18)28(30,31)32/h1-4,7-8,10-11,17,21-22,24,40-41H,5-6,9,12-16H2,(H2,33,42)(H,35,36,37)/t22-,24?/m1/s1
InChIKeyYNEXPLDMQJBANB-LETIRJCYSA-N
XLogP2.88
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide with MolForge

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Related Compounds

US20230271937, Example D5-1-1-1
CID 156497002
US20230271937, Example A7-1
CID 156511642
US20230271937, Example A7-87
CID 156496915
US20230271937, Example A7-69
CID 156496922
US20230271937, Example D5-7-1
CID 156496926
US20230271937, Example D5-8
CID 156496937
US20230271937, Example A7-10
CID 156496953
US20230271937, Example D5-3-1-1
CID 156496954
US20230271937, Example A7-49
CID 156496959
US20230271937, Example A7-21
CID 156496965
US20230271937, Example A7-51
CID 156496999
US20230271937, Example A7-11
CID 156497006

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide (CID 156511796) is 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide is NC(=O)C(c1ccncc1)N(CCO)C[C@H](O)CCNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.
What is the InChIKey of 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide?
The InChIKey is YNEXPLDMQJBANB-LETIRJCYSA-N. The full InChI is InChI=1S/C28H33F4N7O3/c29-23-26(35-12-9-22(41)16-38(13-14-40)24(25(33)42)19-7-10-34-11-8-19)36-17-37-27(23)39(21-5-6-21)15-18-1-3-20(4-2-18)28(30,31)32/h1-4,7-8,10-11,17,21-22,24,40-41H,5-6,9,12-16H2,(H2,33,42)(H,35,36,37)/t22-,24?/m1/s1.
What are the key properties of 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide?
2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide has a molecular weight of 591.61 g/mol, XLogP of 2.88, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 156511796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).