(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide

C23H22N8O2 — CID 66685477

IUPAC(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(NC(=O)[C@@H]4CCCN4)c(C#N)c3)n2)cn1
InChIInChI=1S/C23H22N8O2/c1-14(32)28-21-7-5-17(13-27-21)29-23-26-10-8-19(31-23)15-4-6-18(16(11-15)12-24)30-22(33)20-3-2-9-25-20/h4-8,10-11,13,20,25H,2-3,9H2,1H3,(H,30,33)(H,26,29,31)(H,27,28,32)/t20-/m0/s1
InChIKeyDZAUXQUCDGTDNS-FQEVSTJZSA-N
MW442.48 g/mol
LogP2.80
Rot. Bonds6

About (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide (PubChem CID 66685477) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide
PubChem CID66685477
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(NC(=O)[C@@H]4CCCN4)c(C#N)c3)n2)cn1
InChIInChI=1S/C23H22N8O2/c1-14(32)28-21-7-5-17(13-27-21)29-23-26-10-8-19(31-23)15-4-6-18(16(11-15)12-24)30-22(33)20-3-2-9-25-20/h4-8,10-11,13,20,25H,2-3,9H2,1H3,(H,30,33)(H,26,29,31)(H,27,28,32)/t20-/m0/s1
InChIKeyDZAUXQUCDGTDNS-FQEVSTJZSA-N
XLogP2.80
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide (CID 66685477) is (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(Nc2nccc(-c3ccc(NC(=O)[C@@H]4CCCN4)c(C#N)c3)n2)cn1.
What is the InChIKey of (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide?
The InChIKey is DZAUXQUCDGTDNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14(32)28-21-7-5-17(13-27-21)29-23-26-10-8-19(31-23)15-4-6-18(16(11-15)12-24)30-22(33)20-3-2-9-25-20/h4-8,10-11,13,20,25H,2-3,9H2,1H3,(H,30,33)(H,26,29,31)(H,27,28,32)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(6-acetamido-3-pyridinyl)amino]pyrimidin-4-yl]-2-cyanophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66685477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).