N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C23H21ClN8O2 — CID 53328816

IUPACN-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2cccc(Cl)n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C23H21ClN8O2/c24-20-3-1-2-17(28-20)19-10-21(32(31-19)8-9-33)30-23(34)22-18(27-15-11-25-13-26-12-15)7-6-16(29-22)14-4-5-14/h1-3,6-7,10-14,27,33H,4-5,8-9H2,(H,30,34)
InChIKeyWOENFQWOKAQAOG-UHFFFAOYSA-N
MW476.93 g/mol
LogP3.65
Rot. Bonds8

About N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 53328816) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID53328816
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC NameN-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2cccc(Cl)n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C23H21ClN8O2/c24-20-3-1-2-17(28-20)19-10-21(32(31-19)8-9-33)30-23(34)22-18(27-15-11-25-13-26-12-15)7-6-16(29-22)14-4-5-14/h1-3,6-7,10-14,27,33H,4-5,8-9H2,(H,30,34)
InChIKeyWOENFQWOKAQAOG-UHFFFAOYSA-N
XLogP3.65
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 53328816) is N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is O=C(Nc1cc(-c2cccc(Cl)n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is WOENFQWOKAQAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c24-20-3-1-2-17(28-20)19-10-21(32(31-19)8-9-33)30-23(34)22-18(27-15-11-25-13-26-12-15)7-6-16(29-22)14-4-5-14/h1-3,6-7,10-14,27,33H,4-5,8-9H2,(H,30,34).
What are the key properties of N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 476.93 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-2-pyridinyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 53328816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).