N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C24H24FN7O — CID 90114405

IUPACN-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C24H24FN7O/c1-16-2-5-18(14-26-16)21-12-20-22(30-21)28-15-29-23(20)31-8-10-32(11-9-31)24(33)27-13-17-3-6-19(25)7-4-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyZUIBOKKCXOECNX-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.50
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90114405) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90114405
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C24H24FN7O/c1-16-2-5-18(14-26-16)21-12-20-22(30-21)28-15-29-23(20)31-8-10-32(11-9-31)24(33)27-13-17-3-6-19(25)7-4-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyZUIBOKKCXOECNX-UHFFFAOYSA-N
XLogP3.50
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90114405) is N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ZUIBOKKCXOECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-16-2-5-18(14-26-16)21-12-20-22(30-21)28-15-29-23(20)31-8-10-32(11-9-31)24(33)27-13-17-3-6-19(25)7-4-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90114405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).