N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide

C25H24N6O3 — CID 142612568

IUPACN,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)C5(CC5)C[C@H]3CO4)nc2)cc1
InChIInChI=1S/C25H24N6O3/c1-30(2)22(32)16-5-3-15(4-6-16)17-11-27-24(28-12-17)29-18-9-20-21(26-13-18)34-14-19-10-25(7-8-25)23(33)31(19)20/h3-6,9,11-13,19H,7-8,10,14H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyVESFSWBYVLNDSU-IBGZPJMESA-N
MW456.51 g/mol
LogP3.26
Rot. Bonds4

About N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide

N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide (PubChem CID 142612568) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide
PubChem CID142612568
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)C5(CC5)C[C@H]3CO4)nc2)cc1
InChIInChI=1S/C25H24N6O3/c1-30(2)22(32)16-5-3-15(4-6-16)17-11-27-24(28-12-17)29-18-9-20-21(26-13-18)34-14-19-10-25(7-8-25)23(33)31(19)20/h3-6,9,11-13,19H,7-8,10,14H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyVESFSWBYVLNDSU-IBGZPJMESA-N
XLogP3.26
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide (CID 142612568) is N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide is CN(C)C(=O)c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)C5(CC5)C[C@H]3CO4)nc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide?
The InChIKey is VESFSWBYVLNDSU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O3/c1-30(2)22(32)16-5-3-15(4-6-16)17-11-27-24(28-12-17)29-18-9-20-21(26-13-18)34-14-19-10-25(7-8-25)23(33)31(19)20/h3-6,9,11-13,19H,7-8,10,14H2,1-2H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide?
N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 142612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).