N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide

C27H33F3N6O3 — CID 58228401

IUPACN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide
SMILESCC(C)OCCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)cccc2n1
InChIInChI=1S/C27H33F3N6O3/c1-18(2)39-12-4-9-31-24-8-7-20-21(5-3-6-22(20)35-24)25(37)32-17-23(36-10-13-38-14-11-36)19-15-33-26(34-16-19)27(28,29)30/h3,5-8,15-16,18,23H,4,9-14,17H2,1-2H3,(H,31,35)(H,32,37)
InChIKeyYXSDRUUOLRQNHV-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.07
Rot. Bonds11

About N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide

N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide (PubChem CID 58228401) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide
PubChem CID58228401
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC NameN-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide
SMILESCC(C)OCCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)cccc2n1
InChIInChI=1S/C27H33F3N6O3/c1-18(2)39-12-4-9-31-24-8-7-20-21(5-3-6-22(20)35-24)25(37)32-17-23(36-10-13-38-14-11-36)19-15-33-26(34-16-19)27(28,29)30/h3,5-8,15-16,18,23H,4,9-14,17H2,1-2H3,(H,31,35)(H,32,37)
InChIKeyYXSDRUUOLRQNHV-UHFFFAOYSA-N
XLogP4.07
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
CID 58228049
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide
CID 143883881
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide;propane
CID 143883880
2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228356
6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228208
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
CID 58227869
2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide
CID 58227915
6-chloro-2-(2-methylmorpholin-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228139
6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 76709218
6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228359

Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide?
The IUPAC name of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide (CID 58228401) is N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide.
What is the SMILES notation for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide?
The canonical SMILES for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide is CC(C)OCCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)cccc2n1.
What is the InChIKey of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide?
The InChIKey is YXSDRUUOLRQNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-18(2)39-12-4-9-31-24-8-7-20-21(5-3-6-22(20)35-24)25(37)32-17-23(36-10-13-38-14-11-36)19-15-33-26(34-16-19)27(28,29)30/h3,5-8,15-16,18,23H,4,9-14,17H2,1-2H3,(H,31,35)(H,32,37).
What are the key properties of N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide?
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58228401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).