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

C24H24FN7O — CID 90114794

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN7O/c1-16-14-31(10-11-32(16)24(33)27-13-17-2-4-19(25)5-3-17)23-20-12-21(18-6-8-26-9-7-18)30-22(20)28-15-29-23/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-/m0/s1
InChIKeyWHECWCYTXHEKGS-INIZCTEOSA-N
MW445.50 g/mol
LogP3.58
Rot. Bonds4

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

(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90114794) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90114794
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN7O/c1-16-14-31(10-11-32(16)24(33)27-13-17-2-4-19(25)5-3-17)23-20-12-21(18-6-8-26-9-7-18)30-22(20)28-15-29-23/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-/m0/s1
InChIKeyWHECWCYTXHEKGS-INIZCTEOSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90114794) is (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is C[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is WHECWCYTXHEKGS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-16-14-31(10-11-32(16)24(33)27-13-17-2-4-19(25)5-3-17)23-20-12-21(18-6-8-26-9-7-18)30-22(20)28-15-29-23/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).