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

C22H21Cl2FN6O — CID 156505021

IUPAC1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(CC)c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H21Cl2FN6O/c1-3-18(32)30-10-9-13(11-30)31(4-2)17-8-7-16-21(29-17)22(27-12-26-16)28-15-6-5-14(23)19(24)20(15)25/h3,5-8,12-13H,1,4,9-11H2,2H3,(H,26,27,28)/t13-/m0/s1
InChIKeyKVOGQSMUOPFQEG-ZDUSSCGKSA-N
MW475.36 g/mol
LogP4.83
Rot. Bonds6

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

1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505021) has the molecular formula C22H21Cl2FN6O and a molecular weight of 475.36 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156505021
Molecular FormulaC22H21Cl2FN6O
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(CC)c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H21Cl2FN6O/c1-3-18(32)30-10-9-13(11-30)31(4-2)17-8-7-16-21(29-17)22(27-12-26-16)28-15-6-5-14(23)19(24)20(15)25/h3,5-8,12-13H,1,4,9-11H2,2H3,(H,26,27,28)/t13-/m0/s1
InChIKeyKVOGQSMUOPFQEG-ZDUSSCGKSA-N
XLogP4.83
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156505021) is 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N(CC)c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KVOGQSMUOPFQEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O/c1-3-18(32)30-10-9-13(11-30)31(4-2)17-8-7-16-21(29-17)22(27-12-26-16)28-15-6-5-14(23)19(24)20(15)25/h3,5-8,12-13H,1,4,9-11H2,2H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 475.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-ethylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).