(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H15F2N9O — CID 90001706

IUPAC(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1nnnn1-c1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c23)c1
InChIInChI=1S/C21H15F2N9O/c1-10-29-30-31-32(10)12-4-2-3-11(7-12)28-21-16-13(8-25-20(16)26-9-27-21)19(33)17-14(22)5-6-15(24)18(17)23/h2-9H,24H2,1H3,(H2,25,26,27,28)
InChIKeyUTNACKQTHKDPCN-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.08
Rot. Bonds5

About (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 90001706) has the molecular formula C21H15F2N9O and a molecular weight of 447.41 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID90001706
Molecular FormulaC21H15F2N9O
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1nnnn1-c1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c23)c1
InChIInChI=1S/C21H15F2N9O/c1-10-29-30-31-32(10)12-4-2-3-11(7-12)28-21-16-13(8-25-20(16)26-9-27-21)19(33)17-14(22)5-6-15(24)18(17)23/h2-9H,24H2,1H3,(H2,25,26,27,28)
InChIKeyUTNACKQTHKDPCN-UHFFFAOYSA-N
XLogP3.08
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
CID 126731820
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 87561537
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316814
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
2-(4-fluorophenyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 86983157

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 90001706) is (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is Cc1nnnn1-c1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c23)c1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is UTNACKQTHKDPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N9O/c1-10-29-30-31-32(10)12-4-2-3-11(7-12)28-21-16-13(8-25-20(16)26-9-27-21)19(33)17-14(22)5-6-15(24)18(17)23/h2-9H,24H2,1H3,(H2,25,26,27,28).
What are the key properties of (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 447.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[4-[3-(5-methyltetrazol-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 90001706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).