N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C33H37N7O2 — CID 127035048

IUPACN-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C33H37N7O2/c1-22-21-42-31-9-8-27(17-29(22)31)30-18-32(38-24(3)37-30)36-23(2)25-6-5-7-26(16-25)28-19-34-33(35-20-28)40-12-10-39(11-13-40)14-15-41-4/h5-9,16-21,23H,10-15H2,1-4H3,(H,36,37,38)/t23-/m0/s1
InChIKeyAEEITLHSTPQZFW-QHCPKHFHSA-N
MW563.71 g/mol
LogP5.91
Rot. Bonds9

About N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127035048) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127035048
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC NameN-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C33H37N7O2/c1-22-21-42-31-9-8-27(17-29(22)31)30-18-32(38-24(3)37-30)36-23(2)25-6-5-7-26(16-25)28-19-34-33(35-20-28)40-12-10-39(11-13-40)14-15-41-4/h5-9,16-21,23H,10-15H2,1-4H3,(H,36,37,38)/t23-/m0/s1
InChIKeyAEEITLHSTPQZFW-QHCPKHFHSA-N
XLogP5.91
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127035048) is N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is COCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1.
What is the InChIKey of N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is AEEITLHSTPQZFW-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-22-21-42-31-9-8-27(17-29(22)31)30-18-32(38-24(3)37-30)36-23(2)25-6-5-7-26(16-25)28-19-34-33(35-20-28)40-12-10-39(11-13-40)14-15-41-4/h5-9,16-21,23H,10-15H2,1-4H3,(H,36,37,38)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 563.71 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127035048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).