10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C34H29N3 — CID 171578773

IUPAC10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESCC(C)c1cc(-c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ncn2)cc(C(C)C)c1
InChIInChI=1S/C34H29N3/c1-20(2)22-13-23(21(3)4)15-24(14-22)30-18-31(36-19-35-30)25-16-28-26-9-5-7-11-32(26)37-33-12-8-6-10-27(33)29(17-25)34(28)37/h5-21H,1-4H3
InChIKeySIRMWDZYHXYGDV-UHFFFAOYSA-N
MW479.63 g/mol
LogP9.21
Rot. Bonds4

About 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 171578773) has the molecular formula C34H29N3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID171578773
Molecular FormulaC34H29N3
Molecular Weight479.63 g/mol
Exact Mass479.24
IUPAC Name10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESCC(C)c1cc(-c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ncn2)cc(C(C)C)c1
InChIInChI=1S/C34H29N3/c1-20(2)22-13-23(21(3)4)15-24(14-22)30-18-31(36-19-35-30)25-16-28-26-9-5-7-11-32(26)37-33-12-8-6-10-27(33)29(17-25)34(28)37/h5-21H,1-4H3
InChIKeySIRMWDZYHXYGDV-UHFFFAOYSA-N
XLogP9.21
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 171578773) is 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is CC(C)c1cc(-c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ncn2)cc(C(C)C)c1.
What is the InChIKey of 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is SIRMWDZYHXYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3/c1-20(2)22-13-23(21(3)4)15-24(14-22)30-18-31(36-19-35-30)25-16-28-26-9-5-7-11-32(26)37-33-12-8-6-10-27(33)29(17-25)34(28)37/h5-21H,1-4H3.
What are the key properties of 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 479.63 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-[3,5-di(propan-2-yl)phenyl]pyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 171578773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).