N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide

C26H27N7O — CID 118234171

IUPACN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C26H27N7O/c1-3-25(34)31-23-8-5-9-24(11-23)33-17-22(15-30-33)20-12-27-26(28-13-20)19-7-4-6-18(10-19)21-14-29-32(2)16-21/h3-4,6-7,10,12-17,23-24H,1,5,8-9,11H2,2H3,(H,31,34)/t23-,24-/m0/s1
InChIKeyRAZNQKSADHLHBJ-ZEQRLZLVSA-N
MW453.55 g/mol
LogP4.19
Rot. Bonds6

About N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide

N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 118234171) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide
PubChem CID118234171
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC NameN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C26H27N7O/c1-3-25(34)31-23-8-5-9-24(11-23)33-17-22(15-30-33)20-12-27-26(28-13-20)19-7-4-6-18(10-19)21-14-29-32(2)16-21/h3-4,6-7,10,12-17,23-24H,1,5,8-9,11H2,2H3,(H,31,34)/t23-,24-/m0/s1
InChIKeyRAZNQKSADHLHBJ-ZEQRLZLVSA-N
XLogP4.19
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide (CID 118234171) is N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1.
What is the InChIKey of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is RAZNQKSADHLHBJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H27N7O/c1-3-25(34)31-23-8-5-9-24(11-23)33-17-22(15-30-33)20-12-27-26(28-13-20)19-7-4-6-18(10-19)21-14-29-32(2)16-21/h3-4,6-7,10,12-17,23-24H,1,5,8-9,11H2,2H3,(H,31,34)/t23-,24-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide?
N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 118234171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).