2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine

C23H27ClFN5 — CID 155538173

IUPAC2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIInChI=1S/C23H27ClFN5/c24-23-26-21(29-13-8-19(9-14-29)28-11-2-1-3-12-28)20-10-15-30(22(20)27-23)16-17-4-6-18(25)7-5-17/h4-7,10,15,19H,1-3,8-9,11-14,16H2
InChIKeyQIHGFSRFUIRMKU-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.73
Rot. Bonds4

About 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine

2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 155538173) has the molecular formula C23H27ClFN5 and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID155538173
Molecular FormulaC23H27ClFN5
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIInChI=1S/C23H27ClFN5/c24-23-26-21(29-13-8-19(9-14-29)28-11-2-1-3-12-28)20-10-15-30(22(20)27-23)16-17-4-6-18(25)7-5-17/h4-7,10,15,19H,1-3,8-9,11-14,16H2
InChIKeyQIHGFSRFUIRMKU-UHFFFAOYSA-N
XLogP4.73
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine (CID 155538173) is 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine is Fc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is QIHGFSRFUIRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5/c24-23-26-21(29-13-8-19(9-14-29)28-11-2-1-3-12-28)20-10-15-30(22(20)27-23)16-17-4-6-18(25)7-5-17/h4-7,10,15,19H,1-3,8-9,11-14,16H2.
What are the key properties of 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine?
2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 427.96 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(4-fluorophenyl)methyl]-4-(4-piperidin-1-ylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).