(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H25N7O — CID 89366104

IUPAC(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cc(Nc2cc(NC3C(C(N)=O)[C@@H]4C=C[C@H]3C4)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIInChI=1S/C24H25N7O/c1-14-11-21(31-30-14)28-19-13-20(27-18(26-19)10-7-15-5-3-2-4-6-15)29-23-17-9-8-16(12-17)22(23)24(25)32/h2-11,13,16-17,22-23H,12H2,1H3,(H2,25,32)(H3,26,27,28,29,30,31)/b10-7+/t16-,17+,22?,23?/m1/s1
InChIKeyJFQQEAYBMOUKDV-NMCGEHQJSA-N
MW427.51 g/mol
LogP3.51
Rot. Bonds7

About (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 89366104) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID89366104
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cc(Nc2cc(NC3C(C(N)=O)[C@@H]4C=C[C@H]3C4)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIInChI=1S/C24H25N7O/c1-14-11-21(31-30-14)28-19-13-20(27-18(26-19)10-7-15-5-3-2-4-6-15)29-23-17-9-8-16(12-17)22(23)24(25)32/h2-11,13,16-17,22-23H,12H2,1H3,(H2,25,32)(H3,26,27,28,29,30,31)/b10-7+/t16-,17+,22?,23?/m1/s1
InChIKeyJFQQEAYBMOUKDV-NMCGEHQJSA-N
XLogP3.51
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 89366104) is (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cc(Nc2cc(NC3C(C(N)=O)[C@@H]4C=C[C@H]3C4)nc(/C=C/c3ccccc3)n2)n[nH]1.
What is the InChIKey of (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is JFQQEAYBMOUKDV-NMCGEHQJSA-N. The full InChI is InChI=1S/C24H25N7O/c1-14-11-21(31-30-14)28-19-13-20(27-18(26-19)10-7-15-5-3-2-4-6-15)29-23-17-9-8-16(12-17)22(23)24(25)32/h2-11,13,16-17,22-23H,12H2,1H3,(H2,25,32)(H3,26,27,28,29,30,31)/b10-7+/t16-,17+,22?,23?/m1/s1.
What are the key properties of (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 89366104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).