tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate

C33H34N8O5 — CID 90228487

IUPACtert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCNC(=O)c1cc(Oc2ccc(Nc3ncc4c(n3)N(c3cccc(NC(=O)OC(C)(C)C)c3)C(=O)N(C3CC3)C4)cc2)ccn1
InChIInChI=1S/C33H34N8O5/c1-33(2,3)46-31(43)38-22-6-5-7-24(16-22)41-28-20(19-40(32(41)44)23-10-11-23)18-36-30(39-28)37-21-8-12-25(13-9-21)45-26-14-15-35-27(17-26)29(42)34-4/h5-9,12-18,23H,10-11,19H2,1-4H3,(H,34,42)(H,38,43)(H,36,37,39)
InChIKeyWQIKNHYOZUVNSL-UHFFFAOYSA-N
MW622.69 g/mol
LogP6.35
Rot. Bonds8

About tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate

tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate (PubChem CID 90228487) has the molecular formula C33H34N8O5 and a molecular weight of 622.69 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate
PubChem CID90228487
Molecular FormulaC33H34N8O5
Molecular Weight622.69 g/mol
Exact Mass622.27
IUPAC Nametert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCNC(=O)c1cc(Oc2ccc(Nc3ncc4c(n3)N(c3cccc(NC(=O)OC(C)(C)C)c3)C(=O)N(C3CC3)C4)cc2)ccn1
InChIInChI=1S/C33H34N8O5/c1-33(2,3)46-31(43)38-22-6-5-7-24(16-22)41-28-20(19-40(32(41)44)23-10-11-23)18-36-30(39-28)37-21-8-12-25(13-9-21)45-26-14-15-35-27(17-26)29(42)34-4/h5-9,12-18,23H,10-11,19H2,1-4H3,(H,34,42)(H,38,43)(H,36,37,39)
InChIKeyWQIKNHYOZUVNSL-UHFFFAOYSA-N
XLogP6.35
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate with MolForge

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Related Compounds

N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 144642681
N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 90228804
4-(2-anilinoquinazolin-6-yl)oxy-N-methylpyridine-2-carboxamide
CID 57399505
4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 123269194
4-[4-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 134274677
N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 144587275
4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 141353963
(E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide
CID 90228806
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
4-[2-[(6-chloro-3-pyridinyl)amino]quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254896
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate (CID 90228487) is tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate is CNC(=O)c1cc(Oc2ccc(Nc3ncc4c(n3)N(c3cccc(NC(=O)OC(C)(C)C)c3)C(=O)N(C3CC3)C4)cc2)ccn1.
What is the InChIKey of tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate?
The InChIKey is WQIKNHYOZUVNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O5/c1-33(2,3)46-31(43)38-22-6-5-7-24(16-22)41-28-20(19-40(32(41)44)23-10-11-23)18-36-30(39-28)37-21-8-12-25(13-9-21)45-26-14-15-35-27(17-26)29(42)34-4/h5-9,12-18,23H,10-11,19H2,1-4H3,(H,34,42)(H,38,43)(H,36,37,39).
What are the key properties of tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate?
tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate has a molecular weight of 622.69 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 90228487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).