N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

C30H31F3N6 — CID 10208787

IUPACN-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCCCN(CC1CC1)c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C30H31F3N6/c1-3-16-39(19-21-12-13-21)27-18-25(28(38-37-27)23-10-7-11-24(17-23)30(31,32)33)26-14-15-34-29(36-26)35-20(2)22-8-5-4-6-9-22/h4-11,14-15,17-18,20-21H,3,12-13,16,19H2,1-2H3,(H,34,35,36)/t20-/m0/s1
InChIKeyZKBZMKZSUZGDHQ-FQEVSTJZSA-N
MW532.61 g/mol
LogP7.42
Rot. Bonds10

About N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (PubChem CID 10208787) has the molecular formula C30H31F3N6 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
PubChem CID10208787
Molecular FormulaC30H31F3N6
Molecular Weight532.61 g/mol
Exact Mass532.26
IUPAC NameN-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCCCN(CC1CC1)c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C30H31F3N6/c1-3-16-39(19-21-12-13-21)27-18-25(28(38-37-27)23-10-7-11-24(17-23)30(31,32)33)26-14-15-34-29(36-26)35-20(2)22-8-5-4-6-9-22/h4-11,14-15,17-18,20-21H,3,12-13,16,19H2,1-2H3,(H,34,35,36)/t20-/m0/s1
InChIKeyZKBZMKZSUZGDHQ-FQEVSTJZSA-N
XLogP7.42
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 12070269
4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
CID 10119941
4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol
CID 10146513
3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
CID 67014797
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068787
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
CID 142068756
[3-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]methanol
CID 10184846
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride
CID 157196988
4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824666
N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
CID 58824400
benzyl 4-[1-methyl-5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 10770417

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The IUPAC name of N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (CID 10208787) is N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The canonical SMILES for N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is CCCN(CC1CC1)c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The InChIKey is ZKBZMKZSUZGDHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31F3N6/c1-3-16-39(19-21-12-13-21)27-18-25(28(38-37-27)23-10-7-11-24(17-23)30(31,32)33)26-14-15-34-29(36-26)35-20(2)22-8-5-4-6-9-22/h4-11,14-15,17-18,20-21H,3,12-13,16,19H2,1-2H3,(H,34,35,36)/t20-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine has a molecular weight of 532.61 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 10208787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).