[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone

C23H27Cl2FN4O2 — CID 158422310

IUPAC[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCc1c(Cc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C23H27Cl2FN4O2/c1-14-21(11-15-2-3-17(24)18(25)10-15)27-13-28-22(14)23(31)30-7-4-16(5-8-30)29-20-6-9-32-12-19(20)26/h2-3,10,13,16,19-20,29H,4-9,11-12H2,1H3/t19-,20+/m1/s1
InChIKeyHAQCLAYRJGAUHH-UXHICEINSA-N
MW481.40 g/mol
LogP4.00
Rot. Bonds5

About [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone

[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 158422310) has the molecular formula C23H27Cl2FN4O2 and a molecular weight of 481.40 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID158422310
Molecular FormulaC23H27Cl2FN4O2
Molecular Weight481.40 g/mol
Exact Mass480.15
IUPAC Name[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCc1c(Cc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C23H27Cl2FN4O2/c1-14-21(11-15-2-3-17(24)18(25)10-15)27-13-28-22(14)23(31)30-7-4-16(5-8-30)29-20-6-9-32-12-19(20)26/h2-3,10,13,16,19-20,29H,4-9,11-12H2,1H3/t19-,20+/m1/s1
InChIKeyHAQCLAYRJGAUHH-UXHICEINSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

6-(3,4-dichlorophenyl)-N-phenylpyrimidine-4-carboxamide
CID 67218711
N-[1-[1-[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide
CID 68070944
(R)-N-(1-(3,4-dichlorophenyl)ethyl)-5,5-difluoro-2-(tetrahydro-2H-pyran-4-ylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 60198533
N-[1-(3,4-dichlorophenyl)-3-methoxypropyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 72679919
1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973119
2-[[2-(4-Chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one
CID 91799583
(5M)-2-[(1R)-1-amino-3,3-difluoro-8-azaspiro[4.5]-decan-8-yl]-5-(2,3-dichloro-phenyl)-6-methylpyrimidine-4-carboxamide
CID 155095699
[(3S,4S)-3-(3-chloro-4-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200263
[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200271
[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200314
[(3R,4R)-3-(4-chloro-3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200317
2-(3-Amino-cyclohexyl-amino)-5-(2,3-dichloro-phenyl)-6-methyl-pyrimidine-4-carboxylic acid amide
CID 155089339

Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone (CID 158422310) is [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone is Cc1c(Cc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is HAQCLAYRJGAUHH-UXHICEINSA-N. The full InChI is InChI=1S/C23H27Cl2FN4O2/c1-14-21(11-15-2-3-17(24)18(25)10-15)27-13-28-22(14)23(31)30-7-4-16(5-8-30)29-20-6-9-32-12-19(20)26/h2-3,10,13,16,19-20,29H,4-9,11-12H2,1H3/t19-,20+/m1/s1.
What are the key properties of [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 481.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158422310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).