N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide

C29H33N7O3 — CID 134586788

IUPACN-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCNC(C)=O)cc3)nc(NCc3ccc(OC)cc3)n2)nc1
InChIInChI=1S/C29H33N7O3/c1-4-21-16-31-28(32-17-21)34-19-24-15-27(39-26-11-5-22(6-12-26)13-14-30-20(2)37)36-29(35-24)33-18-23-7-9-25(38-3)10-8-23/h5-12,15-17H,4,13-14,18-19H2,1-3H3,(H,30,37)(H,31,32,34)(H,33,35,36)
InChIKeySFMOJYQCPPAHEZ-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.53
Rot. Bonds13

About N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide

N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide (PubChem CID 134586788) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
PubChem CID134586788
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC NameN-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
SMILESCCc1cnc(NCc2cc(Oc3ccc(CCNC(C)=O)cc3)nc(NCc3ccc(OC)cc3)n2)nc1
InChIInChI=1S/C29H33N7O3/c1-4-21-16-31-28(32-17-21)34-19-24-15-27(39-26-11-5-22(6-12-26)13-14-30-20(2)37)36-29(35-24)33-18-23-7-9-25(38-3)10-8-23/h5-12,15-17H,4,13-14,18-19H2,1-3H3,(H,30,37)(H,31,32,34)(H,33,35,36)
InChIKeySFMOJYQCPPAHEZ-UHFFFAOYSA-N
XLogP4.53
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
CID 134586811
5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
CID 160542017
2-[[2-amino-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]-5-ethylpyrimidine
CID 134586891
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905
tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 134598585
2-(2-methoxyethylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109251519
2-[(4-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109258095
N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
CID 134586759
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
3-acetamido-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8896928
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide (CID 134586788) is N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide is CCc1cnc(NCc2cc(Oc3ccc(CCNC(C)=O)cc3)nc(NCc3ccc(OC)cc3)n2)nc1.
What is the InChIKey of N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is SFMOJYQCPPAHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-4-21-16-31-28(32-17-21)34-19-24-15-27(39-26-11-5-22(6-12-26)13-14-30-20(2)37)36-29(35-24)33-18-23-7-9-25(38-3)10-8-23/h5-12,15-17H,4,13-14,18-19H2,1-3H3,(H,30,37)(H,31,32,34)(H,33,35,36).
What are the key properties of N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide?
N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 134586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).