tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate

C35H44ClN7O5 — CID 166477897

About tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate

tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate (PubChem CID 166477897) has the molecular formula C35H44ClN7O5 and a molecular weight of 678.23 g/mol. Its IUPAC name is tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
• PubChem CID: 166477897
• Molecular Formula: C35H44ClN7O5
• Molecular Weight: 678.23 g/mol
• Exact Mass: 677.31
• IUPAC Name: tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
• SMILES: CC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)ccc1N(CCN(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H44ClN7O5/c1-22(44)43(33(46)48-35(5,6)7)29-19-23(15-16-28(29)42(18-17-40(8)9)32(45)47-34(2,3)4)38-31-37-20-26(36)30(39-31)25-21-41(10)27-14-12-11-13-24(25)27/h11-16,19-21H,17-18H2,1-10H3,(H,37,38,39)
• InChIKey: UDRDGMMPLLKSGD-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate (CID 166477897) is tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate is CC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)ccc1N(CCN(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?

The InChIKey is UDRDGMMPLLKSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN7O5/c1-22(44)43(33(46)48-35(5,6)7)29-19-23(15-16-28(29)42(18-17-40(8)9)32(45)47-34(2,3)4)38-31-37-20-26(36)30(39-31)25-21-41(10)27-14-12-11-13-24(25)27/h11-16,19-21H,17-18H2,1-10H3,(H,37,38,39).

What are the key properties of tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?

tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate has a molecular weight of 678.23 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-acetyl-N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 166477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).