[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H27F3N6O4 — CID 155022169

IUPAC[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OC2CCOC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H27F3N6O4/c1-32-6-8-33(9-7-32)22(34)14-3-4-17(18(11-14)35-2)29-23-30-20-19(16(12-28-20)24(25,26)27)21(31-23)37-15-5-10-36-13-15/h3-4,11-12,15H,5-10,13H2,1-2H3,(H2,28,29,30,31)
InChIKeyUZZPWPYENKARCR-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.28
Rot. Bonds6

About [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 155022169) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID155022169
Molecular FormulaC24H27F3N6O4
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Name[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OC2CCOC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H27F3N6O4/c1-32-6-8-33(9-7-32)22(34)14-3-4-17(18(11-14)35-2)29-23-30-20-19(16(12-28-20)24(25,26)27)21(31-23)37-15-5-10-36-13-15/h3-4,11-12,15H,5-10,13H2,1-2H3,(H2,28,29,30,31)
InChIKeyUZZPWPYENKARCR-UHFFFAOYSA-N
XLogP3.28
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 144671699
[4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 162614385
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032
2-[5-fluoro-2-methoxy-4-(4-morpholin-4-ylpiperidine-1-carbonyl)anilino]-4-(oxolan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 152824854
[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 140767799
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 121353375
[5-methoxy-6-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 146290539
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243
4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 136980190
[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648936

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 155022169) is [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OC2CCOC2)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UZZPWPYENKARCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-32-6-8-33(9-7-32)22(34)14-3-4-17(18(11-14)35-2)29-23-30-20-19(16(12-28-20)24(25,26)27)21(31-23)37-15-5-10-36-13-15/h3-4,11-12,15H,5-10,13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 520.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 155022169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).