2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine

C25H25F2N7 — CID 11641193

IUPAC2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESC[C@@H](Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccc(F)cc3F)n2)n1
InChIInChI=1S/C25H25F2N7/c1-16(12-17-4-3-5-18(13-17)15-28)31-25-30-11-9-23(33-25)34(2)22-8-10-29-24(32-22)20-7-6-19(26)14-21(20)27/h3-11,13-14,16H,12,15,28H2,1-2H3,(H,30,31,33)/t16-/m0/s1
InChIKeyPEZDQOJCCBLUII-INIZCTEOSA-N
MW461.52 g/mol
LogP4.48
Rot. Bonds8

About 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine

2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 11641193) has the molecular formula C25H25F2N7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID11641193
Molecular FormulaC25H25F2N7
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESC[C@@H](Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccc(F)cc3F)n2)n1
InChIInChI=1S/C25H25F2N7/c1-16(12-17-4-3-5-18(13-17)15-28)31-25-30-11-9-23(33-25)34(2)22-8-10-29-24(32-22)20-7-6-19(26)14-21(20)27/h3-11,13-14,16H,12,15,28H2,1-2H3,(H,30,31,33)/t16-/m0/s1
InChIKeyPEZDQOJCCBLUII-INIZCTEOSA-N
XLogP4.48
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine (CID 11641193) is 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine is C[C@@H](Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccc(F)cc3F)n2)n1.
What is the InChIKey of 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PEZDQOJCCBLUII-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F2N7/c1-16(12-17-4-3-5-18(13-17)15-28)31-25-30-11-9-23(33-25)34(2)22-8-10-29-24(32-22)20-7-6-19(26)14-21(20)27/h3-11,13-14,16H,12,15,28H2,1-2H3,(H,30,31,33)/t16-/m0/s1.
What are the key properties of 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 461.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 11641193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).