2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C27H33N7O3 — CID 90000901

IUPAC2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCn1c(-c2ccc(Nc3ncc4ccnc(NCC5(C)CCOC5)c4n3)c(OC)c2)cnc1C
InChIInChI=1S/C27H33N7O3/c1-18-29-15-22(34(18)10-12-35-3)19-5-6-21(23(13-19)36-4)32-26-30-14-20-7-9-28-25(24(20)33-26)31-16-27(2)8-11-37-17-27/h5-7,9,13-15H,8,10-12,16-17H2,1-4H3,(H,28,31)(H,30,32,33)
InChIKeyYVRPIXKTYIKQCI-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.43
Rot. Bonds10

About 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000901) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000901
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCn1c(-c2ccc(Nc3ncc4ccnc(NCC5(C)CCOC5)c4n3)c(OC)c2)cnc1C
InChIInChI=1S/C27H33N7O3/c1-18-29-15-22(34(18)10-12-35-3)19-5-6-21(23(13-19)36-4)32-26-30-14-20-7-9-28-25(24(20)33-26)31-16-27(2)8-11-37-17-27/h5-7,9,13-15H,8,10-12,16-17H2,1-4H3,(H,28,31)(H,30,32,33)
InChIKeyYVRPIXKTYIKQCI-UHFFFAOYSA-N
XLogP4.43
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000901) is 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COCCn1c(-c2ccc(Nc3ncc4ccnc(NCC5(C)CCOC5)c4n3)c(OC)c2)cnc1C.
What is the InChIKey of 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is YVRPIXKTYIKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18-29-15-22(34(18)10-12-35-3)19-5-6-21(23(13-19)36-4)32-26-30-14-20-7-9-28-25(24(20)33-26)31-16-27(2)8-11-37-17-27/h5-7,9,13-15H,8,10-12,16-17H2,1-4H3,(H,28,31)(H,30,32,33).
What are the key properties of 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 503.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).