2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C44H30F6N10O4 — CID 139503888

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2-c2cc(-n3cccc3)ccc2Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C44H30F6N10O4/c45-43(46,47)31-21-52-42(57-39(31)53-25-5-11-35-37(17-25)63-23-61-35)56-34-10-8-28(60-15-3-4-16-60)20-30(34)29-19-27(59-13-1-2-14-59)7-9-33(29)55-40-32(44(48,49)50)22-51-41(58-40)54-26-6-12-36-38(18-26)64-24-62-36/h1-22H,23-24H2,(H2,51,54,55,58)(H2,52,53,56,57)
InChIKeyAAYHFCXHGRMKNL-UHFFFAOYSA-N
MW876.78 g/mol
LogP10.98
Rot. Bonds11

About 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 139503888) has the molecular formula C44H30F6N10O4 and a molecular weight of 876.78 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID139503888
Molecular FormulaC44H30F6N10O4
Molecular Weight876.78 g/mol
Exact Mass876.24
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2-c2cc(-n3cccc3)ccc2Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C44H30F6N10O4/c45-43(46,47)31-21-52-42(57-39(31)53-25-5-11-35-37(17-25)63-23-61-35)56-34-10-8-28(60-15-3-4-16-60)20-30(34)29-19-27(59-13-1-2-14-59)7-9-33(29)55-40-32(44(48,49)50)22-51-41(58-40)54-26-6-12-36-38(18-26)64-24-62-36/h1-22H,23-24H2,(H2,51,54,55,58)(H2,52,53,56,57)
InChIKeyAAYHFCXHGRMKNL-UHFFFAOYSA-N
XLogP10.98
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.78
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 139503888) is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc(-n3cccc3)cc2-c2cc(-n3cccc3)ccc2Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is AAYHFCXHGRMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F6N10O4/c45-43(46,47)31-21-52-42(57-39(31)53-25-5-11-35-37(17-25)63-23-61-35)56-34-10-8-28(60-15-3-4-16-60)20-30(34)29-19-27(59-13-1-2-14-59)7-9-33(29)55-40-32(44(48,49)50)22-51-41(58-40)54-26-6-12-36-38(18-26)64-24-62-36/h1-22H,23-24H2,(H2,51,54,55,58)(H2,52,53,56,57).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 876.78 g/mol, XLogP of 10.98, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-[2-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-pyrrol-1-ylphenyl]-4-pyrrol-1-ylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139503888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).