2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol

C27H29N5O — CID 44530121

IUPAC2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN(C)Cc1ccc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cc1
InChIInChI=1S/C27H29N5O/c1-32(2)19-20-11-13-21(14-12-20)23-9-6-10-24(17-23)30-27-28-16-15-26(31-27)29-18-25(33)22-7-4-3-5-8-22/h3-17,25,33H,18-19H2,1-2H3,(H2,28,29,30,31)
InChIKeySQJDGKCCZDJNLE-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.09
Rot. Bonds9

About 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol

2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 44530121) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID44530121
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN(C)Cc1ccc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cc1
InChIInChI=1S/C27H29N5O/c1-32(2)19-20-11-13-21(14-12-20)23-9-6-10-24(17-23)30-27-28-16-15-26(31-27)29-18-25(33)22-7-4-3-5-8-22/h3-17,25,33H,18-19H2,1-2H3,(H2,28,29,30,31)
InChIKeySQJDGKCCZDJNLE-UHFFFAOYSA-N
XLogP5.09
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol (CID 44530121) is 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol is CN(C)Cc1ccc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is SQJDGKCCZDJNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-32(2)19-20-11-13-21(14-12-20)23-9-6-10-24(17-23)30-27-28-16-15-26(31-27)29-18-25(33)22-7-4-3-5-8-22/h3-17,25,33H,18-19H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 439.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[4-[(dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 44530121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).