N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide

C26H26ClN7O2 — CID 176704713

IUPACN-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide
SMILESCc1ccc(/C(N)=N/C(=O)C2CC2)cc1NC(O)c1cnn2ccc(-c3c(C)nc(Cl)nc3C)cc12
InChIInChI=1S/C26H26ClN7O2/c1-13-4-5-18(23(28)33-24(35)16-6-7-16)10-20(13)32-25(36)19-12-29-34-9-8-17(11-21(19)34)22-14(2)30-26(27)31-15(22)3/h4-5,8-12,16,25,32,36H,6-7H2,1-3H3,(H2,28,33,35)
InChIKeyMBLCSQHLXVSXOV-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.11
Rot. Bonds6

About N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide

N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide (PubChem CID 176704713) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide
PubChem CID176704713
Molecular FormulaC26H26ClN7O2
Molecular Weight503.99 g/mol
Exact Mass503.18
IUPAC NameN-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide
SMILESCc1ccc(/C(N)=N/C(=O)C2CC2)cc1NC(O)c1cnn2ccc(-c3c(C)nc(Cl)nc3C)cc12
InChIInChI=1S/C26H26ClN7O2/c1-13-4-5-18(23(28)33-24(35)16-6-7-16)10-20(13)32-25(36)19-12-29-34-9-8-17(11-21(19)34)22-14(2)30-26(27)31-15(22)3/h4-5,8-12,16,25,32,36H,6-7H2,1-3H3,(H2,28,33,35)
InChIKeyMBLCSQHLXVSXOV-UHFFFAOYSA-N
XLogP4.11
TPSA130.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide?
The IUPAC name of N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide (CID 176704713) is N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide is Cc1ccc(/C(N)=N/C(=O)C2CC2)cc1NC(O)c1cnn2ccc(-c3c(C)nc(Cl)nc3C)cc12.
What is the InChIKey of N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide?
The InChIKey is MBLCSQHLXVSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-13-4-5-18(23(28)33-24(35)16-6-7-16)10-20(13)32-25(36)19-12-29-34-9-8-17(11-21(19)34)22-14(2)30-26(27)31-15(22)3/h4-5,8-12,16,25,32,36H,6-7H2,1-3H3,(H2,28,33,35).
What are the key properties of N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide?
N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide has a molecular weight of 503.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-[[[5-(2-chloro-4,6-dimethylpyrimidin-5-yl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]amino]-4-methylphenyl]methylidene]cyclopropanecarboxamide is sourced from PubChem (CID 176704713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).