N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide

C36H39F2N9O2 — CID 130321752

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C)CC1
InChIInChI=1S/C36H39F2N9O2/c1-3-45-14-16-46(17-15-45)20-25-10-9-24(19-23(25)2)36(48)43-28-12-11-27(37)32(30(28)38)44-34-26(7-6-13-39-34)31-33-35(41-21-40-31)47(22-42-33)29-8-4-5-18-49-29/h6-7,9-13,19,21-22,29H,3-5,8,14-18,20H2,1-2H3,(H,39,44)(H,43,48)
InChIKeyHRKGNLYCCLNZGT-UHFFFAOYSA-N
MW667.77 g/mol
LogP6.31
Rot. Bonds9

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide (PubChem CID 130321752) has the molecular formula C36H39F2N9O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide
PubChem CID130321752
Molecular FormulaC36H39F2N9O2
Molecular Weight667.77 g/mol
Exact Mass667.32
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C)CC1
InChIInChI=1S/C36H39F2N9O2/c1-3-45-14-16-46(17-15-45)20-25-10-9-24(19-23(25)2)36(48)43-28-12-11-27(37)32(30(28)38)44-34-26(7-6-13-39-34)31-33-35(41-21-40-31)47(22-42-33)29-8-4-5-18-49-29/h6-7,9-13,19,21-22,29H,3-5,8,14-18,20H2,1-2H3,(H,39,44)(H,43,48)
InChIKeyHRKGNLYCCLNZGT-UHFFFAOYSA-N
XLogP6.31
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide (CID 130321752) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C)CC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide?
The InChIKey is HRKGNLYCCLNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N9O2/c1-3-45-14-16-46(17-15-45)20-25-10-9-24(19-23(25)2)36(48)43-28-12-11-27(37)32(30(28)38)44-34-26(7-6-13-39-34)31-33-35(41-21-40-31)47(22-42-33)29-8-4-5-18-49-29/h6-7,9-13,19,21-22,29H,3-5,8,14-18,20H2,1-2H3,(H,39,44)(H,43,48).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide has a molecular weight of 667.77 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 130321752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).