N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine

C34H39N7O2 — CID 175981897

IUPACN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(C2Oc3ccccc3N2c2ccccc2)ncn1
InChIInChI=1S/C34H39N7O2/c1-38-18-20-40(21-19-38)25-14-16-39(17-15-25)27-12-13-28(32(22-27)42-2)37-33-23-29(35-24-36-33)34-41(26-8-4-3-5-9-26)30-10-6-7-11-31(30)43-34/h3-13,22-25,34H,14-21H2,1-2H3,(H,35,36,37)
InChIKeyHXGIWEVQBJJULS-UHFFFAOYSA-N
MW577.73 g/mol
LogP5.67
Rot. Bonds7

About N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine (PubChem CID 175981897) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine
PubChem CID175981897
Molecular FormulaC34H39N7O2
Molecular Weight577.73 g/mol
Exact Mass577.32
IUPAC NameN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(C2Oc3ccccc3N2c2ccccc2)ncn1
InChIInChI=1S/C34H39N7O2/c1-38-18-20-40(21-19-38)25-14-16-39(17-15-25)27-12-13-28(32(22-27)42-2)37-33-23-29(35-24-36-33)34-41(26-8-4-3-5-9-26)30-10-6-7-11-31(30)43-34/h3-13,22-25,34H,14-21H2,1-2H3,(H,35,36,37)
InChIKeyHXGIWEVQBJJULS-UHFFFAOYSA-N
XLogP5.67
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 170673328
6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
CID 166135360
6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
CID 166135249
4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine
CID 67052720
3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
CID 166135391
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 170673343
N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 166135302
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine (CID 175981897) is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(C2Oc3ccccc3N2c2ccccc2)ncn1.
What is the InChIKey of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine?
The InChIKey is HXGIWEVQBJJULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-38-18-20-40(21-19-38)25-14-16-39(17-15-25)27-12-13-28(32(22-27)42-2)37-33-23-29(35-24-36-33)34-41(26-8-4-3-5-9-26)30-10-6-7-11-31(30)43-34/h3-13,22-25,34H,14-21H2,1-2H3,(H,35,36,37).
What are the key properties of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine?
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine has a molecular weight of 577.73 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-2H-1,3-benzoxazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 175981897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).