1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

C30H40FN7O — CID 123928870

IUPAC1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCC(C)C(C/C(=N/C)C1CC1)=Nc1cc(N2CCC(N(C)C)C2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1
InChIInChI=1S/C30H40FN7O/c1-7-18(2)24(15-25(32-4)20-8-9-20)34-27-16-28(38-13-12-21(17-38)37(5)6)36-30(35-27)39-26-11-10-23-22(29(26)31)14-19(3)33-23/h10-11,14,16,18,20-21,33H,7-9,12-13,15,17H2,1-6H3/b32-25-,34-24?
InChIKeyWOWWFPSZZNVCPQ-GEJCWETDSA-N
MW533.70 g/mol
LogP6.33
Rot. Bonds10

About 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 123928870) has the molecular formula C30H40FN7O and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID123928870
Molecular FormulaC30H40FN7O
Molecular Weight533.70 g/mol
Exact Mass533.33
IUPAC Name1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCC(C)C(C/C(=N/C)C1CC1)=Nc1cc(N2CCC(N(C)C)C2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1
InChIInChI=1S/C30H40FN7O/c1-7-18(2)24(15-25(32-4)20-8-9-20)34-27-16-28(38-13-12-21(17-38)37(5)6)36-30(35-27)39-26-11-10-23-22(29(26)31)14-19(3)33-23/h10-11,14,16,18,20-21,33H,7-9,12-13,15,17H2,1-6H3/b32-25-,34-24?
InChIKeyWOWWFPSZZNVCPQ-GEJCWETDSA-N
XLogP6.33
TPSA82.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (CID 123928870) is 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is CCC(C)C(C/C(=N/C)C1CC1)=Nc1cc(N2CCC(N(C)C)C2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1.
What is the InChIKey of 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is WOWWFPSZZNVCPQ-GEJCWETDSA-N. The full InChI is InChI=1S/C30H40FN7O/c1-7-18(2)24(15-25(32-4)20-8-9-20)34-27-16-28(38-13-12-21(17-38)37(5)6)36-30(35-27)39-26-11-10-23-22(29(26)31)14-19(3)33-23/h10-11,14,16,18,20-21,33H,7-9,12-13,15,17H2,1-6H3/b32-25-,34-24?.
What are the key properties of 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 533.70 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1-cyclopropyl-4-methyl-1-methyliminohexan-3-ylidene)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 123928870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).