3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C42H46N10O6 — CID 73330586

IUPAC3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)nc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H46N10O6/c1-42(2,3)35-25-36(52(50-35)29-10-13-37(56-5)45-26-29)48-41(54)47-33-11-12-34(32-9-7-6-8-31(32)33)58-38-14-15-44-40(49-38)46-28-22-27(23-30(24-28)55-4)39(53)43-16-17-51-18-20-57-21-19-51/h6-15,22-26H,16-21H2,1-5H3,(H,43,53)(H,44,46,49)(H2,47,48,54)
InChIKeyDTYGFXKVLYKJLW-UHFFFAOYSA-N
MW786.89 g/mol
LogP6.77
Rot. Bonds13

About 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73330586) has the molecular formula C42H46N10O6 and a molecular weight of 786.89 g/mol. Its IUPAC name is 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73330586
Molecular FormulaC42H46N10O6
Molecular Weight786.89 g/mol
Exact Mass786.36
IUPAC Name3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)nc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H46N10O6/c1-42(2,3)35-25-36(52(50-35)29-10-13-37(56-5)45-26-29)48-41(54)47-33-11-12-34(32-9-7-6-8-31(32)33)58-38-14-15-44-40(49-38)46-28-22-27(23-30(24-28)55-4)39(53)43-16-17-51-18-20-57-21-19-51/h6-15,22-26H,16-21H2,1-5H3,(H,43,53)(H,44,46,49)(H2,47,48,54)
InChIKeyDTYGFXKVLYKJLW-UHFFFAOYSA-N
XLogP6.77
TPSA178.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 73330586) is 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OC)nc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is DTYGFXKVLYKJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N10O6/c1-42(2,3)35-25-36(52(50-35)29-10-13-37(56-5)45-26-29)48-41(54)47-33-11-12-34(32-9-7-6-8-31(32)33)58-38-14-15-44-40(49-38)46-28-22-27(23-30(24-28)55-4)39(53)43-16-17-51-18-20-57-21-19-51/h6-15,22-26H,16-21H2,1-5H3,(H,43,53)(H,44,46,49)(H2,47,48,54).
What are the key properties of 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 786.89 g/mol, XLogP of 6.77, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73330586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).