(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one

C25H19ClN6O — CID 123842560

IUPAC(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1
InChIInChI=1S/C25H19ClN6O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30)/b21-13-
InChIKeyKGBMVRJDUUTXIE-BKUYFWCQSA-N
MW454.92 g/mol
LogP4.82
Rot. Bonds4

About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one

(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one (PubChem CID 123842560) has the molecular formula C25H19ClN6O and a molecular weight of 454.92 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one
PubChem CID123842560
Molecular FormulaC25H19ClN6O
Molecular Weight454.92 g/mol
Exact Mass454.13
IUPAC Name(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1
InChIInChI=1S/C25H19ClN6O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30)/b21-13-
InChIKeyKGBMVRJDUUTXIE-BKUYFWCQSA-N
XLogP4.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one with MolForge

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Related Compounds

1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
5-(3-Chlorophenyl)-7-phenyl-4-aminopyrrolo[2,3-d]pyrimidine
CID 44385080
(R)-1-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 46945660
4-amino-N-[(4-chlorophenyl)-phenylmethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750382
4-amino-N-[1-(4-chlorophenyl)-2-phenylethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750391
N-[2-(4-chlorophenyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4577200
N-(4-chlorophenyl)-2-(7-((2-hydroxyethoxy)methyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 11690975
4-Amino-N-(4-chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide
CID 45142256
N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 137636509
methyl N-[4-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
CID 164629029
N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 85472324
(E)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide
CID 117652519

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one (CID 123842560) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.
What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one?
The InChIKey is KGBMVRJDUUTXIE-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H19ClN6O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30)/b21-13-.
What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one?
(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one has a molecular weight of 454.92 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 123842560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).