3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C32H31F6N5 — CID 23729240

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncccn3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C32H31F6N5/c1-20-4-2-5-24-14-25(29(41-28(20)24)42(16-21-6-7-21)17-22-8-9-22)19-43(30-39-10-3-11-40-30)18-23-12-26(31(33,34)35)15-27(13-23)32(36,37)38/h2-5,10-15,21-22H,6-9,16-19H2,1H3
InChIKeyMOPRGRVNZJIOLA-UHFFFAOYSA-N
MW599.62 g/mol
LogP8.20
Rot. Bonds10

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729240) has the molecular formula C32H31F6N5 and a molecular weight of 599.62 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID23729240
Molecular FormulaC32H31F6N5
Molecular Weight599.62 g/mol
Exact Mass599.25
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncccn3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C32H31F6N5/c1-20-4-2-5-24-14-25(29(41-28(20)24)42(16-21-6-7-21)17-22-8-9-22)19-43(30-39-10-3-11-40-30)18-23-12-26(31(33,34)35)15-27(13-23)32(36,37)38/h2-5,10-15,21-22H,6-9,16-19H2,1H3
InChIKeyMOPRGRVNZJIOLA-UHFFFAOYSA-N
XLogP8.20
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729240) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncccn3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is MOPRGRVNZJIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N5/c1-20-4-2-5-24-14-25(29(41-28(20)24)42(16-21-6-7-21)17-22-8-9-22)19-43(30-39-10-3-11-40-30)18-23-12-26(31(33,34)35)15-27(13-23)32(36,37)38/h2-5,10-15,21-22H,6-9,16-19H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 599.62 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).