4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

C29H34F2N8O3 — CID 170305654

IUPAC4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCNC(C)Cn1cc(-c2cnc(Nc3cc(NCc4ccc(OC)cc4OC)nc(C(F)F)n3)cc2OC2CC2)cn1
InChIInChI=1S/C29H34F2N8O3/c1-17(32-2)15-39-16-19(13-35-39)22-14-34-25(10-24(22)42-20-7-8-20)36-27-11-26(37-29(38-27)28(30)31)33-12-18-5-6-21(40-3)9-23(18)41-4/h5-6,9-11,13-14,16-17,20,28,32H,7-8,12,15H2,1-4H3,(H2,33,34,36,37,38)
InChIKeyPFRUOZSSMCRHIW-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.19
Rot. Bonds14

About 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 170305654) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID170305654
Molecular FormulaC29H34F2N8O3
Molecular Weight580.64 g/mol
Exact Mass580.27
IUPAC Name4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCNC(C)Cn1cc(-c2cnc(Nc3cc(NCc4ccc(OC)cc4OC)nc(C(F)F)n3)cc2OC2CC2)cn1
InChIInChI=1S/C29H34F2N8O3/c1-17(32-2)15-39-16-19(13-35-39)22-14-34-25(10-24(22)42-20-7-8-20)36-27-11-26(37-29(38-27)28(30)31)33-12-18-5-6-21(40-3)9-23(18)41-4/h5-6,9-11,13-14,16-17,20,28,32H,7-8,12,15H2,1-4H3,(H2,33,34,36,37,38)
InChIKeyPFRUOZSSMCRHIW-UHFFFAOYSA-N
XLogP5.19
TPSA120.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 170305654) is 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is CNC(C)Cn1cc(-c2cnc(Nc3cc(NCc4ccc(OC)cc4OC)nc(C(F)F)n3)cc2OC2CC2)cn1.
What is the InChIKey of 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is PFRUOZSSMCRHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-17(32-2)15-39-16-19(13-35-39)22-14-34-25(10-24(22)42-20-7-8-20)36-27-11-26(37-29(38-27)28(30)31)33-12-18-5-6-21(40-3)9-23(18)41-4/h5-6,9-11,13-14,16-17,20,28,32H,7-8,12,15H2,1-4H3,(H2,33,34,36,37,38).
What are the key properties of 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 580.64 g/mol, XLogP of 5.19, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170305654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).