4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C17H26F3N7 — CID 150749748

IUPAC4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCC1(N)N=C(Nc2cnn([C@H]3CCCN(C)C3)c2C)NC=C1C(F)(F)F
InChIInChI=1S/C17H26F3N7/c1-4-16(21)14(17(18,19)20)9-22-15(25-16)24-13-8-23-27(11(13)2)12-6-5-7-26(3)10-12/h8-9,12H,4-7,10,21H2,1-3H3,(H2,22,24,25)/t12-,16?/m0/s1
InChIKeyJVPMTSTUNKGFIC-HKALDPMFSA-N
MW385.44 g/mol
LogP2.34
Rot. Bonds3

About 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 150749748) has the molecular formula C17H26F3N7 and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID150749748
Molecular FormulaC17H26F3N7
Molecular Weight385.44 g/mol
Exact Mass385.22
IUPAC Name4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCC1(N)N=C(Nc2cnn([C@H]3CCCN(C)C3)c2C)NC=C1C(F)(F)F
InChIInChI=1S/C17H26F3N7/c1-4-16(21)14(17(18,19)20)9-22-15(25-16)24-13-8-23-27(11(13)2)12-6-5-7-26(3)10-12/h8-9,12H,4-7,10,21H2,1-3H3,(H2,22,24,25)/t12-,16?/m0/s1
InChIKeyJVPMTSTUNKGFIC-HKALDPMFSA-N
XLogP2.34
TPSA83.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 150749748) is 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is CCC1(N)N=C(Nc2cnn([C@H]3CCCN(C)C3)c2C)NC=C1C(F)(F)F.
What is the InChIKey of 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is JVPMTSTUNKGFIC-HKALDPMFSA-N. The full InChI is InChI=1S/C17H26F3N7/c1-4-16(21)14(17(18,19)20)9-22-15(25-16)24-13-8-23-27(11(13)2)12-6-5-7-26(3)10-12/h8-9,12H,4-7,10,21H2,1-3H3,(H2,22,24,25)/t12-,16?/m0/s1.
What are the key properties of 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 385.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-N-[5-methyl-1-[(3S)-1-methylpiperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 150749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).