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

C41H43N9O5 — CID 73332508

IUPAC3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H43N9O5/c1-4-29-26-37(50(48-29)31-11-9-27(2)10-12-31)46-41(52)45-35-13-14-36(34-8-6-5-7-33(34)35)55-38-15-16-43-40(47-38)44-30-23-28(24-32(25-30)53-3)39(51)42-17-18-49-19-21-54-22-20-49/h5-16,23-26H,4,17-22H2,1-3H3,(H,42,51)(H,43,44,47)(H2,45,46,52)
InChIKeyKKBSRZBNVASLTJ-UHFFFAOYSA-N
MW741.85 g/mol
LogP6.94
Rot. Bonds13

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

3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73332508) has the molecular formula C41H43N9O5 and a molecular weight of 741.85 g/mol. Its IUPAC name is 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)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-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73332508
Molecular FormulaC41H43N9O5
Molecular Weight741.85 g/mol
Exact Mass741.34
IUPAC Name3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H43N9O5/c1-4-29-26-37(50(48-29)31-11-9-27(2)10-12-31)46-41(52)45-35-13-14-36(34-8-6-5-7-33(34)35)55-38-15-16-43-40(47-38)44-30-23-28(24-32(25-30)53-3)39(51)42-17-18-49-19-21-54-22-20-49/h5-16,23-26H,4,17-22H2,1-3H3,(H,42,51)(H,43,44,47)(H2,45,46,52)
InChIKeyKKBSRZBNVASLTJ-UHFFFAOYSA-N
XLogP6.94
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)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-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 73332508) is 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)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-ethyl-1-(4-methylphenyl)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-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is KKBSRZBNVASLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O5/c1-4-29-26-37(50(48-29)31-11-9-27(2)10-12-31)46-41(52)45-35-13-14-36(34-8-6-5-7-33(34)35)55-38-15-16-43-40(47-38)44-30-23-28(24-32(25-30)53-3)39(51)42-17-18-49-19-21-54-22-20-49/h5-16,23-26H,4,17-22H2,1-3H3,(H,42,51)(H,43,44,47)(H2,45,46,52).
What are the key properties of 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 741.85 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-ethyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73332508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).