1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C20H18Cl2FN7O — CID 156504983

IUPAC1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C20H18Cl2FN7O/c1-3-15(31)30-7-6-11(9-30)29(2)20-24-8-14-18(28-20)19(26-10-25-14)27-13-5-4-12(21)16(22)17(13)23/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27)/t11-/m0/s1
InChIKeyNFQHRXZNHQBSLC-NSHDSACASA-N
MW462.32 g/mol
LogP3.83
Rot. Bonds5

About 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156504983) has the molecular formula C20H18Cl2FN7O and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156504983
Molecular FormulaC20H18Cl2FN7O
Molecular Weight462.32 g/mol
Exact Mass461.09
IUPAC Name1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C20H18Cl2FN7O/c1-3-15(31)30-7-6-11(9-30)29(2)20-24-8-14-18(28-20)19(26-10-25-14)27-13-5-4-12(21)16(22)17(13)23/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27)/t11-/m0/s1
InChIKeyNFQHRXZNHQBSLC-NSHDSACASA-N
XLogP3.83
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156504983) is 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N(C)c2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NFQHRXZNHQBSLC-NSHDSACASA-N. The full InChI is InChI=1S/C20H18Cl2FN7O/c1-3-15(31)30-7-6-11(9-30)29(2)20-24-8-14-18(28-20)19(26-10-25-14)27-13-5-4-12(21)16(22)17(13)23/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27)/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156504983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).