5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline

C30H35F2N7O — CID 147648960

IUPAC5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline
SMILESCNc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1
InChIInChI=1S/C30H35F2N7O/c1-33-26-16-21(4-7-27(26)40-23-8-10-34-11-9-23)29-24-17-25(37-30(24)36-19-35-29)20-2-5-22(6-3-20)39-14-12-38(13-15-39)18-28(31)32/h2-7,16-17,19,23,28,33-34H,8-15,18H2,1H3,(H,35,36,37)
InChIKeyGJCUHKNYSQVHBR-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.85
Rot. Bonds8

About 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline

5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline (PubChem CID 147648960) has the molecular formula C30H35F2N7O and a molecular weight of 547.65 g/mol. Its IUPAC name is 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline.

Molecular Properties

Compound Name5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline
PubChem CID147648960
Molecular FormulaC30H35F2N7O
Molecular Weight547.65 g/mol
Exact Mass547.29
IUPAC Name5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline
SMILESCNc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1
InChIInChI=1S/C30H35F2N7O/c1-33-26-16-21(4-7-27(26)40-23-8-10-34-11-9-23)29-24-17-25(37-30(24)36-19-35-29)20-2-5-22(6-3-20)39-14-12-38(13-15-39)18-28(31)32/h2-7,16-17,19,23,28,33-34H,8-15,18H2,1H3,(H,35,36,37)
InChIKeyGJCUHKNYSQVHBR-UHFFFAOYSA-N
XLogP4.85
TPSA81.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline?
The IUPAC name of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline (CID 147648960) is 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline.
What is the SMILES notation for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline?
The canonical SMILES for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline is CNc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline?
The InChIKey is GJCUHKNYSQVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O/c1-33-26-16-21(4-7-27(26)40-23-8-10-34-11-9-23)29-24-17-25(37-30(24)36-19-35-29)20-2-5-22(6-3-20)39-14-12-38(13-15-39)18-28(31)32/h2-7,16-17,19,23,28,33-34H,8-15,18H2,1H3,(H,35,36,37).
What are the key properties of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline?
5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline has a molecular weight of 547.65 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methyl-2-piperidin-4-yloxyaniline is sourced from PubChem (CID 147648960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).