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

C27H30FN7O — CID 90115004

IUPACN-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(F)c5)C(C)(C)C4)ncnc3[nH]2)cn1
InChIInChI=1S/C27H30FN7O/c1-17-8-9-20(14-29-17)23-13-22-24(33-23)30-16-31-25(22)34-10-11-35(27(3,4)15-34)26(36)32-18(2)19-6-5-7-21(28)12-19/h5-9,12-14,16,18H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33)/t18-/m0/s1
InChIKeyRMNYSDHFCDJXPG-SFHVURJKSA-N
MW487.58 g/mol
LogP4.84
Rot. Bonds4

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

N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90115004) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90115004
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC NameN-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(F)c5)C(C)(C)C4)ncnc3[nH]2)cn1
InChIInChI=1S/C27H30FN7O/c1-17-8-9-20(14-29-17)23-13-22-24(33-23)30-16-31-25(22)34-10-11-35(27(3,4)15-34)26(36)32-18(2)19-6-5-7-21(28)12-19/h5-9,12-14,16,18H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33)/t18-/m0/s1
InChIKeyRMNYSDHFCDJXPG-SFHVURJKSA-N
XLogP4.84
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90115004) is N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(F)c5)C(C)(C)C4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is RMNYSDHFCDJXPG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-17-8-9-20(14-29-17)23-13-22-24(33-23)30-16-31-25(22)34-10-11-35(27(3,4)15-34)26(36)32-18(2)19-6-5-7-21(28)12-19/h5-9,12-14,16,18H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90115004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).