N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

C25H31FN6O2S — CID 176914779

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)ncc3F)nc2)CC1
InChIInChI=1S/C25H31FN6O2S/c1-4-31-11-13-32(14-12-31)17-19-5-10-23(27-15-19)29-25-22(26)16-28-24(30-25)20-6-8-21(9-7-20)35(33,34)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H,27,28,29,30)
InChIKeyFGOZWKBSWUCELA-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.74
Rot. Bonds8

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 176914779) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
PubChem CID176914779
Molecular FormulaC25H31FN6O2S
Molecular Weight498.63 g/mol
Exact Mass498.22
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)ncc3F)nc2)CC1
InChIInChI=1S/C25H31FN6O2S/c1-4-31-11-13-32(14-12-31)17-19-5-10-23(27-15-19)29-25-22(26)16-28-24(30-25)20-6-8-21(9-7-20)35(33,34)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H,27,28,29,30)
InChIKeyFGOZWKBSWUCELA-UHFFFAOYSA-N
XLogP3.74
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
3-(2-Methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
5-(4-Methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridyl)pyridin-2-amine
CID 53311306
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
3-(6-Fluoro-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311562
US9676721, 96 2-cyano-3-(pyridin-4-yl)-1-{[4-(pyridine-3-sulfonyl)phenyl]methyl}guanidine
CID 56928784
US9676721, 57 2-cyano-1-({4-[6-(morpholin-4-yl)pyridine-3-sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929356
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
5-(4-Ethylsulfonylphenyl)-3-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 71711989
5-(4-Isopropylsulfonylphenyl)-3-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 71712051

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (CID 176914779) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is CCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)ncc3F)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is FGOZWKBSWUCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-4-31-11-13-32(14-12-31)17-19-5-10-23(27-15-19)29-25-22(26)16-28-24(30-25)20-6-8-21(9-7-20)35(33,34)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H,27,28,29,30).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 498.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 176914779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).