5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C20H21ClFN7O — CID 175618883

IUPAC5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=C(CN(C)c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC
InChIInChI=1S/C20H21ClFN7O/c1-10(23-2)9-27(3)20-25-18-14(19(30)28(20)4)12(8-24-18)11-6-7-13-15(16(11)22)17(21)29(5)26-13/h6-8,23-24H,1,9H2,2-5H3
InChIKeyNXBPYTGDSRHTLP-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.78
Rot. Bonds5

About 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one

5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175618883) has the molecular formula C20H21ClFN7O and a molecular weight of 429.89 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175618883
Molecular FormulaC20H21ClFN7O
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=C(CN(C)c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC
InChIInChI=1S/C20H21ClFN7O/c1-10(23-2)9-27(3)20-25-18-14(19(30)28(20)4)12(8-24-18)11-6-7-13-15(16(11)22)17(21)29(5)26-13/h6-8,23-24H,1,9H2,2-5H3
InChIKeyNXBPYTGDSRHTLP-UHFFFAOYSA-N
XLogP2.78
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 175618883) is 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one is C=C(CN(C)c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C)NC.
What is the InChIKey of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NXBPYTGDSRHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O/c1-10(23-2)9-27(3)20-25-18-14(19(30)28(20)4)12(8-24-18)11-6-7-13-15(16(11)22)17(21)29(5)26-13/h6-8,23-24H,1,9H2,2-5H3.
What are the key properties of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.89 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[methyl-[2-(methylamino)prop-2-enyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).