6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C23H22N8O3 — CID 54760570

IUPAC6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C1CN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CCN1
InChIInChI=1S/C23H22N8O3/c32-20-12-31(8-7-27-20)23(34)16-5-6-24-11-19(16)30-22(33)21-18(28-15-9-25-13-26-10-15)4-3-17(29-21)14-1-2-14/h3-6,9-11,13-14,28H,1-2,7-8,12H2,(H,27,32)(H,30,33)
InChIKeyYWTQTCODFZANDO-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.71
Rot. Bonds6

About 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 54760570) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID54760570
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C1CN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CCN1
InChIInChI=1S/C23H22N8O3/c32-20-12-31(8-7-27-20)23(34)16-5-6-24-11-19(16)30-22(33)21-18(28-15-9-25-13-26-10-15)4-3-17(29-21)14-1-2-14/h3-6,9-11,13-14,28H,1-2,7-8,12H2,(H,27,32)(H,30,33)
InChIKeyYWTQTCODFZANDO-UHFFFAOYSA-N
XLogP1.71
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 54760570) is 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is O=C1CN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CCN1.
What is the InChIKey of 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is YWTQTCODFZANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c32-20-12-31(8-7-27-20)23(34)16-5-6-24-11-19(16)30-22(33)21-18(28-15-9-25-13-26-10-15)4-3-17(29-21)14-1-2-14/h3-6,9-11,13-14,28H,1-2,7-8,12H2,(H,27,32)(H,30,33).
What are the key properties of 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[4-(3-oxopiperazine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 54760570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).