N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

C26H34FN9O — CID 154827272

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C26H34FN9O/c1-15-10-22(32-23-11-16(2)34-35-23)33-25(30-15)18-4-6-19(7-5-18)26(37)31-17(3)20-8-9-24(28-12-20)36-14-21(27)13-29-36/h8-10,12-14,16-19,23,34-35H,4-7,11H2,1-3H3,(H,31,37)(H,30,32,33)/t16?,17-,18?,19?,23?/m0/s1
InChIKeyUUBNQDQHZLSYJY-CBHWKUHASA-N
MW507.62 g/mol
LogP3.28
Rot. Bonds7

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 154827272) has the molecular formula C26H34FN9O and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID154827272
Molecular FormulaC26H34FN9O
Molecular Weight507.62 g/mol
Exact Mass507.29
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C26H34FN9O/c1-15-10-22(32-23-11-16(2)34-35-23)33-25(30-15)18-4-6-19(7-5-18)26(37)31-17(3)20-8-9-24(28-12-20)36-14-21(27)13-29-36/h8-10,12-14,16-19,23,34-35H,4-7,11H2,1-3H3,(H,31,37)(H,30,32,33)/t16?,17-,18?,19?,23?/m0/s1
InChIKeyUUBNQDQHZLSYJY-CBHWKUHASA-N
XLogP3.28
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 154827272) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is UUBNQDQHZLSYJY-CBHWKUHASA-N. The full InChI is InChI=1S/C26H34FN9O/c1-15-10-22(32-23-11-16(2)34-35-23)33-25(30-15)18-4-6-19(7-5-18)26(37)31-17(3)20-8-9-24(28-12-20)36-14-21(27)13-29-36/h8-10,12-14,16-19,23,34-35H,4-7,11H2,1-3H3,(H,31,37)(H,30,32,33)/t16?,17-,18?,19?,23?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).