2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C21H23ClFN7O — CID 146307761

IUPAC2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(F)(CN)CC5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H23ClFN7O/c1-28-10-14-15(27-28)4-3-12(17(14)22)13-9-25-18-16(13)19(31)29(2)20(26-18)30-7-5-21(23,11-24)6-8-30/h3-4,9-10,25H,5-8,11,24H2,1-2H3
InChIKeyYXESSSHGCZTIAT-UHFFFAOYSA-N
MW443.91 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307761) has the molecular formula C21H23ClFN7O and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307761
Molecular FormulaC21H23ClFN7O
Molecular Weight443.91 g/mol
Exact Mass443.16
IUPAC Name2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(F)(CN)CC5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H23ClFN7O/c1-28-10-14-15(27-28)4-3-12(17(14)22)13-9-25-18-16(13)19(31)29(2)20(26-18)30-7-5-21(23,11-24)6-8-30/h3-4,9-10,25H,5-8,11,24H2,1-2H3
InChIKeyYXESSSHGCZTIAT-UHFFFAOYSA-N
XLogP2.74
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307761) is 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(F)(CN)CC5)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YXESSSHGCZTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O/c1-28-10-14-15(27-28)4-3-12(17(14)22)13-9-25-18-16(13)19(31)29(2)20(26-18)30-7-5-21(23,11-24)6-8-30/h3-4,9-10,25H,5-8,11,24H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 443.91 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).