N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C22H22FN7OS — CID 90001219

IUPACN-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ncc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)s1
InChIInChI=1S/C22H22FN7OS/c1-14-24-12-19(32-14)18-10-17-20(28-18)26-13-27-21(17)29-6-8-30(9-7-29)22(31)25-11-15-2-4-16(23)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyAUXXIGOUPDDXLC-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.56
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90001219) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90001219
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ncc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)s1
InChIInChI=1S/C22H22FN7OS/c1-14-24-12-19(32-14)18-10-17-20(28-18)26-13-27-21(17)29-6-8-30(9-7-29)22(31)25-11-15-2-4-16(23)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyAUXXIGOUPDDXLC-UHFFFAOYSA-N
XLogP3.56
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90001219) is N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ncc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is AUXXIGOUPDDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7OS/c1-14-24-12-19(32-14)18-10-17-20(28-18)26-13-27-21(17)29-6-8-30(9-7-29)22(31)25-11-15-2-4-16(23)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90001219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).