[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C25H34F3N7O3 — CID 177284352

IUPAC[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
SMILES[H]/N=C(/OCc1ncc(C2CCOCC2)c(Nc2ccc(N3CCOCC3)nc2)n1)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C25H34F3N7O3/c1-17(2)35(16-25(26,27)28)24(29)38-15-21-30-14-20(18-5-9-36-10-6-18)23(33-21)32-19-3-4-22(31-13-19)34-7-11-37-12-8-34/h3-4,13-14,17-18,29H,5-12,15-16H2,1-2H3,(H,30,32,33)/b29-24+
InChIKeyKEYAZVYASXRNEN-RMLRFSFXSA-N
MW537.59 g/mol
LogP4.07
Rot. Bonds8

About [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284352) has the molecular formula C25H34F3N7O3 and a molecular weight of 537.59 g/mol. Its IUPAC name is [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

Compound Name[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
PubChem CID177284352
Molecular FormulaC25H34F3N7O3
Molecular Weight537.59 g/mol
Exact Mass537.27
IUPAC Name[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
SMILES[H]/N=C(/OCc1ncc(C2CCOCC2)c(Nc2ccc(N3CCOCC3)nc2)n1)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C25H34F3N7O3/c1-17(2)35(16-25(26,27)28)24(29)38-15-21-30-14-20(18-5-9-36-10-6-18)23(33-21)32-19-3-4-22(31-13-19)34-7-11-37-12-8-34/h3-4,13-14,17-18,29H,5-12,15-16H2,1-2H3,(H,30,32,33)/b29-24+
InChIKeyKEYAZVYASXRNEN-RMLRFSFXSA-N
XLogP4.07
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284533
[7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284274
[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284339
1,1,1,3,3,3-hexafluoro-2-methyl-N-[1-[2-(6-morpholin-4-yl-3-pyridinyl)hydrazinyl]ethenyl]propan-2-amine
CID 88569190
N-(1-cyclopentylethyl)-6-morpholin-4-ylpyridin-3-amine
CID 62631562
N'-tert-butyl-N-(6-morpholin-4-yl-3-pyridinyl)ethane-1,2-diamine
CID 107445126
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)butanamide
CID 30770667
N-(3-methoxy-2-methylpropyl)-6-morpholin-4-ylpyridin-3-amine
CID 116501035
2-(carbamoylamino)-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)pentanamide
CID 43044640
N-butyl-6-morpholin-4-ylpyridin-3-amine
CID 43724794
N-cyclopentyl-6-morpholin-4-ylpyridin-3-amine
CID 43724730
(2S)-2-amino-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)butanamide
CID 61180630

Frequently Asked Questions

What is the IUPAC name of [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The IUPAC name of [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284352) is [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.
What is the SMILES notation for [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The canonical SMILES for [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1ncc(C2CCOCC2)c(Nc2ccc(N3CCOCC3)nc2)n1)N(CC(F)(F)F)C(C)C.
What is the InChIKey of [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The InChIKey is KEYAZVYASXRNEN-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H34F3N7O3/c1-17(2)35(16-25(26,27)28)24(29)38-15-21-30-14-20(18-5-9-36-10-6-18)23(33-21)32-19-3-4-22(31-13-19)34-7-11-37-12-8-34/h3-4,13-14,17-18,29H,5-12,15-16H2,1-2H3,(H,30,32,33)/b29-24+.
What are the key properties of [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
[4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 537.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-morpholin-4-yl-3-pyridinyl)amino]-5-(oxan-4-yl)pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).