1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H20ClN7O — CID 152596735

IUPAC1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C21H20ClN7O/c1-2-20(30)29-7-6-17(13-29)26-19-12-23-11-18(28-19)14-9-24-21(25-10-14)27-16-5-3-4-15(22)8-16/h2-5,8-12,17H,1,6-7,13H2,(H,26,28)(H,24,25,27)/t17-/m0/s1
InChIKeyYWQINTHYXIHZNV-KRWDZBQOSA-N
MW421.89 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 152596735) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID152596735
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C21H20ClN7O/c1-2-20(30)29-7-6-17(13-29)26-19-12-23-11-18(28-19)14-9-24-21(25-10-14)27-16-5-3-4-15(22)8-16/h2-5,8-12,17H,1,6-7,13H2,(H,26,28)(H,24,25,27)/t17-/m0/s1
InChIKeyYWQINTHYXIHZNV-KRWDZBQOSA-N
XLogP3.53
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 152596735) is 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YWQINTHYXIHZNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-2-20(30)29-7-6-17(13-29)26-19-12-23-11-18(28-19)14-9-24-21(25-10-14)27-16-5-3-4-15(22)8-16/h2-5,8-12,17H,1,6-7,13H2,(H,26,28)(H,24,25,27)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 421.89 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 152596735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).