N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide

C28H36FN9O2 — CID 129101792

IUPACN-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
SMILESC=NN(/C=C(\C)F)c1ccc([C@H](C)NC(=O)C2(OC)CCC(c3cc(C)nc(Nc4cc(C)[nH]n4)n3)CC2)cn1
InChIInChI=1S/C28H36FN9O2/c1-17(29)16-38(30-5)25-8-7-22(15-31-25)20(4)33-26(39)28(40-6)11-9-21(10-12-28)23-13-18(2)32-27(34-23)35-24-14-19(3)36-37-24/h7-8,13-16,20-21H,5,9-12H2,1-4,6H3,(H,33,39)(H2,32,34,35,36,37)/b17-16+/t20-,21?,28?/m0/s1
InChIKeyGREJYZDPFYNZLU-BKLFIXOTSA-N
MW549.66 g/mol
LogP5.13
Rot. Bonds10

About N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide (PubChem CID 129101792) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
PubChem CID129101792
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC NameN-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
SMILESC=NN(/C=C(\C)F)c1ccc([C@H](C)NC(=O)C2(OC)CCC(c3cc(C)nc(Nc4cc(C)[nH]n4)n3)CC2)cn1
InChIInChI=1S/C28H36FN9O2/c1-17(29)16-38(30-5)25-8-7-22(15-31-25)20(4)33-26(39)28(40-6)11-9-21(10-12-28)23-13-18(2)32-27(34-23)35-24-14-19(3)36-37-24/h7-8,13-16,20-21H,5,9-12H2,1-4,6H3,(H,33,39)(H2,32,34,35,36,37)/b17-16+/t20-,21?,28?/m0/s1
InChIKeyGREJYZDPFYNZLU-BKLFIXOTSA-N
XLogP5.13
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide (CID 129101792) is N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide is C=NN(/C=C(\C)F)c1ccc([C@H](C)NC(=O)C2(OC)CCC(c3cc(C)nc(Nc4cc(C)[nH]n4)n3)CC2)cn1.
What is the InChIKey of N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is GREJYZDPFYNZLU-BKLFIXOTSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-17(29)16-38(30-5)25-8-7-22(15-31-25)20(4)33-26(39)28(40-6)11-9-21(10-12-28)23-13-18(2)32-27(34-23)35-24-14-19(3)36-37-24/h7-8,13-16,20-21H,5,9-12H2,1-4,6H3,(H,33,39)(H2,32,34,35,36,37)/b17-16+/t20-,21?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).