4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine

C26H31FN6 — CID 144944175

IUPAC4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESFc1ccccc1Nc1ncc(-c2ccc(CN3CCCC3)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C26H31FN6/c27-22-10-4-5-11-24(22)31-26-29-17-21(25(32-26)30-20-8-2-1-3-9-20)23-13-12-19(16-28-23)18-33-14-6-7-15-33/h4-5,10-13,16-17,20H,1-3,6-9,14-15,18H2,(H2,29,30,31,32)
InChIKeyWDPPIOBOYZIUCP-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.76
Rot. Bonds7

About 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 144944175) has the molecular formula C26H31FN6 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID144944175
Molecular FormulaC26H31FN6
Molecular Weight446.57 g/mol
Exact Mass446.26
IUPAC Name4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESFc1ccccc1Nc1ncc(-c2ccc(CN3CCCC3)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C26H31FN6/c27-22-10-4-5-11-24(22)31-26-29-17-21(25(32-26)30-20-8-2-1-3-9-20)23-13-12-19(16-28-23)18-33-14-6-7-15-33/h4-5,10-13,16-17,20H,1-3,6-9,14-15,18H2,(H2,29,30,31,32)
InChIKeyWDPPIOBOYZIUCP-UHFFFAOYSA-N
XLogP5.76
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(4-iodoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 144944286
4-[[2-(4-bromoanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439827
cyclohexanol;2-N-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 145287637
2-N-(3-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 145287660
2-N,4-N-dicyclohexyl-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 123184269
4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166023898
4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437866
4-[2-[2-[2-[2-[2-[4-[[6-[4-(cyclohexylamino)-2-[(4-methylphenyl)methylamino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167243108
2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine
CID 123494543
4-N-cyclohexyl-6-N-(2-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112869068
4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439921
3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol
CID 144944295

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 144944175) is 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine is Fc1ccccc1Nc1ncc(-c2ccc(CN3CCCC3)cn2)c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is WDPPIOBOYZIUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6/c27-22-10-4-5-11-24(22)31-26-29-17-21(25(32-26)30-20-8-2-1-3-9-20)23-13-12-19(16-28-23)18-33-14-6-7-15-33/h4-5,10-13,16-17,20H,1-3,6-9,14-15,18H2,(H2,29,30,31,32).
What are the key properties of 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 446.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-(2-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 144944175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).