tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C56H58N16O6 — CID 126600101

IUPACtert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C(=O)OC(C)(C)C)C5)nc4OC)nc23)c1.C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C)C5)nc4OC)nc23)c1
InChIInChI=1S/C30H32N8O4.C26H26N8O2/c1-6-25(39)34-19-12-13-31-23(14-19)21-9-7-8-18-15-32-28(37-26(18)21)35-22-10-11-24(36-27(22)41-5)33-20-16-38(17-20)29(40)42-30(2,3)4;1-4-23(35)30-17-10-11-27-21(12-17)19-7-5-6-16-13-28-26(33-24(16)19)31-20-8-9-22(32-25(20)36-3)29-18-14-34(2)15-18/h6-15,20H,1,16-17H2,2-5H3,(H,33,36)(H,31,34,39)(H,32,35,37);4-13,18H,1,14-15H2,2-3H3,(H,29,32)(H,27,30,35)(H,28,31,33)
InChIKeyXPDKFVPDEZJPRD-UHFFFAOYSA-N
MW1051.19 g/mol
LogP8.68
Rot. Bonds16

About tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 126600101) has the molecular formula C56H58N16O6 and a molecular weight of 1051.19 g/mol. Its IUPAC name is tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID126600101
Molecular FormulaC56H58N16O6
Molecular Weight1051.19 g/mol
Exact Mass1050.47
IUPAC Nametert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C(=O)OC(C)(C)C)C5)nc4OC)nc23)c1.C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C)C5)nc4OC)nc23)c1
InChIInChI=1S/C30H32N8O4.C26H26N8O2/c1-6-25(39)34-19-12-13-31-23(14-19)21-9-7-8-18-15-32-28(37-26(18)21)35-22-10-11-24(36-27(22)41-5)33-20-16-38(17-20)29(40)42-30(2,3)4;1-4-23(35)30-17-10-11-27-21(12-17)19-7-5-6-16-13-28-26(33-24(16)19)31-20-8-9-22(32-25(20)36-3)29-18-14-34(2)15-18/h6-15,20H,1,16-17H2,2-5H3,(H,33,36)(H,31,34,39)(H,32,35,37);4-13,18H,1,14-15H2,2-3H3,(H,29,32)(H,27,30,35)(H,28,31,33)
InChIKeyXPDKFVPDEZJPRD-UHFFFAOYSA-N
XLogP8.68
TPSA260.68 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001051.19
LogP ≤ 58.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 126600101) is tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C(=O)OC(C)(C)C)C5)nc4OC)nc23)c1.C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(NC5CN(C)C5)nc4OC)nc23)c1.
What is the InChIKey of tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is XPDKFVPDEZJPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4.C26H26N8O2/c1-6-25(39)34-19-12-13-31-23(14-19)21-9-7-8-18-15-32-28(37-26(18)21)35-22-10-11-24(36-27(22)41-5)33-20-16-38(17-20)29(40)42-30(2,3)4;1-4-23(35)30-17-10-11-27-21(12-17)19-7-5-6-16-13-28-26(33-24(16)19)31-20-8-9-22(32-25(20)36-3)29-18-14-34(2)15-18/h6-15,20H,1,16-17H2,2-5H3,(H,33,36)(H,31,34,39)(H,32,35,37);4-13,18H,1,14-15H2,2-3H3,(H,29,32)(H,27,30,35)(H,28,31,33).
What are the key properties of tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 1051.19 g/mol, XLogP of 8.68, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-methoxy-5-[[8-[4-(prop-2-enoylamino)-2-pyridinyl]quinazolin-2-yl]amino]-2-pyridinyl]amino]azetidine-1-carboxylate;N-[2-[2-[[2-methoxy-6-[(1-methylazetidin-3-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126600101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).