tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate

C32H35ClN6O5 — CID 145022917

About tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate

tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate (PubChem CID 145022917) has the molecular formula C32H35ClN6O5 and a molecular weight of 619.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate
• PubChem CID: 145022917
• Molecular Formula: C32H35ClN6O5
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.24
• IUPAC Name: tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCC1(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H35ClN6O5/c1-7-27(40)35-23-14-22(25(42-6)15-26(23)43-18-32(12-13-32)38-30(41)44-31(2,3)4)36-29-34-16-21(33)28(37-29)20-17-39(5)24-11-9-8-10-19(20)24/h7-11,14-17H,1,12-13,18H2,2-6H3,(H,35,40)(H,38,41)(H,34,36,37)
• InChIKey: CKMAZFFXGBXSTO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate (CID 145022917) is tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCC1(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate?

The InChIKey is CKMAZFFXGBXSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O5/c1-7-27(40)35-23-14-22(25(42-6)15-26(23)43-18-32(12-13-32)38-30(41)44-31(2,3)4)36-29-34-16-21(33)28(37-29)20-17-39(5)24-11-9-8-10-19(20)24/h7-11,14-17H,1,12-13,18H2,2-6H3,(H,35,40)(H,38,41)(H,34,36,37).

What are the key properties of tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate?

tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate has a molecular weight of 619.12 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenoxy]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 145022917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).