N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C24H32F2N6O — CID 137399566

IUPACN-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCN(CCOC(F)F)CC4)cc3)c[nH]c2n1
InChIInChI=1S/C24H32F2N6O/c1-2-3-8-27-24-29-16-21-20(15-28-22(21)30-24)19-6-4-18(5-7-19)17-32-11-9-31(10-12-32)13-14-33-23(25)26/h4-7,15-16,23H,2-3,8-14,17H2,1H3,(H2,27,28,29,30)
InChIKeyQFIYJEYAFQSNGR-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.19
Rot. Bonds11

About N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 137399566) has the molecular formula C24H32F2N6O and a molecular weight of 458.56 g/mol. Its IUPAC name is N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID137399566
Molecular FormulaC24H32F2N6O
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC NameN-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCN(CCOC(F)F)CC4)cc3)c[nH]c2n1
InChIInChI=1S/C24H32F2N6O/c1-2-3-8-27-24-29-16-21-20(15-28-22(21)30-24)19-6-4-18(5-7-19)17-32-11-9-31(10-12-32)13-14-33-23(25)26/h4-7,15-16,23H,2-3,8-14,17H2,1H3,(H2,27,28,29,30)
InChIKeyQFIYJEYAFQSNGR-UHFFFAOYSA-N
XLogP4.19
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 137399566) is N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(-c3ccc(CN4CCN(CCOC(F)F)CC4)cc3)c[nH]c2n1.
What is the InChIKey of N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QFIYJEYAFQSNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N6O/c1-2-3-8-27-24-29-16-21-20(15-28-22(21)30-24)19-6-4-18(5-7-19)17-32-11-9-31(10-12-32)13-14-33-23(25)26/h4-7,15-16,23H,2-3,8-14,17H2,1H3,(H2,27,28,29,30).
What are the key properties of N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 458.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137399566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).