(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile

C23H18BrN7O — CID 70300829

IUPAC(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O
InChIInChI=1S/C23H18BrN7O/c24-16-3-1-2-13(6-16)17-7-18(30-23-21(17)22(26)28-12-29-23)14-4-5-20(27-9-14)31-10-15(8-25)19(32)11-31/h1-7,9,12,15,19,32H,10-11H2,(H2,26,28,29,30)/t15-,19-/m1/s1
InChIKeyDEFCTLSYXPNPBX-DNVCBOLYSA-N
MW488.35 g/mol
LogP3.42
Rot. Bonds3

About (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile

(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 70300829) has the molecular formula C23H18BrN7O and a molecular weight of 488.35 g/mol. Its IUPAC name is (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID70300829
Molecular FormulaC23H18BrN7O
Molecular Weight488.35 g/mol
Exact Mass487.08
IUPAC Name(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O
InChIInChI=1S/C23H18BrN7O/c24-16-3-1-2-13(6-16)17-7-18(30-23-21(17)22(26)28-12-29-23)14-4-5-20(27-9-14)31-10-15(8-25)19(32)11-31/h1-7,9,12,15,19,32H,10-11H2,(H2,26,28,29,30)/t15-,19-/m1/s1
InChIKeyDEFCTLSYXPNPBX-DNVCBOLYSA-N
XLogP3.42
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile with MolForge

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Related Compounds

Abt-702
CID 1973
5-(2-Bromo-benzyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10005239
5-[1-(2-Bromo-phenyl)-ethyl]-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10435708
5-(3-Bromo-phenyl)-7-[6-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10391910
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10895093
5-(3-Bromo-phenyl)-6-(4-fluoro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11249902
5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11261214
6-Benzyl-5-(3-bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11284297
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-6-pentyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11306409
5-(3-Bromo-phenyl)-6-cyclohexyl-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11752435
5-(3-Bromo-phenyl)-7-(6-pyrrolidin-1-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305396
5-(3-Bromophenyl)-7-[6-[4-(oxan-4-yloxyimino)piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 44305445

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile (CID 70300829) is (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile is N#C[C@@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is DEFCTLSYXPNPBX-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H18BrN7O/c24-16-3-1-2-13(6-16)17-7-18(30-23-21(17)22(26)28-12-29-23)14-4-5-20(27-9-14)31-10-15(8-25)19(32)11-31/h1-7,9,12,15,19,32H,10-11H2,(H2,26,28,29,30)/t15-,19-/m1/s1.
What are the key properties of (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile?
(3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 488.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 70300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).