N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

C25H29N7O2 — CID 118340796

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C)nn3C)c12
InChIInChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29)
InChIKeyNAEXAYIYCNDGJQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.47
Rot. Bonds4

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340796) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118340796
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C)nn3C)c12
InChIInChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29)
InChIKeyNAEXAYIYCNDGJQ-UHFFFAOYSA-N
XLogP5.47
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Related Compounds

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340691
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,3-dimethylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340883
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methylimidazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340696
N-(3,5-diethyl-1-methylpyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340733
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine
CID 118340713
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,5-dimethyl-3-propan-2-ylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340744
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-ethyl-1-methylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340608
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340566
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-propan-2-ylpyrazol-5-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118347560
3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazole-1-carboxylic acid
CID 146190548
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-1-propan-2-ylimidazol-2-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340549
N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340881

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 118340796) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C)nn3C)c12.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is NAEXAYIYCNDGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 459.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).