4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C17H17ClFN5 — CID 136580237

IUPAC4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1cccc(Cl)c1CN1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C17H17ClFN5/c18-14-2-1-3-15(19)13(14)10-23-6-8-24(9-7-23)17-12-4-5-20-16(12)21-11-22-17/h1-5,11H,6-10H2,(H,20,21,22)
InChIKeyIANICOHBLOQAII-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.07
Rot. Bonds3

About 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 136580237) has the molecular formula C17H17ClFN5 and a molecular weight of 345.81 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID136580237
Molecular FormulaC17H17ClFN5
Molecular Weight345.81 g/mol
Exact Mass345.12
IUPAC Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1cccc(Cl)c1CN1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C17H17ClFN5/c18-14-2-1-3-15(19)13(14)10-23-6-8-24(9-7-23)17-12-4-5-20-16(12)21-11-22-17/h1-5,11H,6-10H2,(H,20,21,22)
InChIKeyIANICOHBLOQAII-UHFFFAOYSA-N
XLogP3.07
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 55470487
4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70777632
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70772825
(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 24829098
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 163345104
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601695
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 45141619

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 136580237) is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Fc1cccc(Cl)c1CN1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IANICOHBLOQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5/c18-14-2-1-3-15(19)13(14)10-23-6-8-24(9-7-23)17-12-4-5-20-16(12)21-11-22-17/h1-5,11H,6-10H2,(H,20,21,22).
What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 345.81 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 136580237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).