3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C42H45N9O5 — CID 72950978

IUPAC3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H45N9O5/c1-27(2)36-26-38(51(49-36)31-11-9-28(3)10-12-31)47-42(53)46-35-13-14-37(34-8-6-5-7-33(34)35)56-39-15-16-44-41(48-39)45-30-23-29(24-32(25-30)54-4)40(52)43-17-18-50-19-21-55-22-20-50/h5-16,23-27H,17-22H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyYARHUYMJLJCURZ-UHFFFAOYSA-N
MW755.88 g/mol
LogP7.50
Rot. Bonds13

About 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 72950978) has the molecular formula C42H45N9O5 and a molecular weight of 755.88 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID72950978
Molecular FormulaC42H45N9O5
Molecular Weight755.88 g/mol
Exact Mass755.35
IUPAC Name3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H45N9O5/c1-27(2)36-26-38(51(49-36)31-11-9-28(3)10-12-31)47-42(53)46-35-13-14-37(34-8-6-5-7-33(34)35)56-39-15-16-44-41(48-39)45-30-23-29(24-32(25-30)54-4)40(52)43-17-18-50-19-21-55-22-20-50/h5-16,23-27H,17-22H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyYARHUYMJLJCURZ-UHFFFAOYSA-N
XLogP7.50
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 72950978) is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is YARHUYMJLJCURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N9O5/c1-27(2)36-26-38(51(49-36)31-11-9-28(3)10-12-31)47-42(53)46-35-13-14-37(34-8-6-5-7-33(34)35)56-39-15-16-44-41(48-39)45-30-23-29(24-32(25-30)54-4)40(52)43-17-18-50-19-21-55-22-20-50/h5-16,23-27H,17-22H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53).
What are the key properties of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 755.88 g/mol, XLogP of 7.50, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 72950978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).