2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C35H37ClF2N8O3 — CID 174013586

IUPAC2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=CC1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C35H37ClF2N8O3/c1-44(2)33(48)26(39)15-21-18-45(11-5-10-40-21)32-24-17-41-30(23-16-22(47)14-20-6-7-25(37)28(36)27(20)23)29(38)31(24)42-34(43-32)49-19-35-8-3-12-46(35)13-4-9-35/h6-7,14-17,47H,3-5,8-13,18-19,39H2,1-2H3
InChIKeyXFHZSCDCBNGBNP-UHFFFAOYSA-N
MW691.18 g/mol
LogP5.07
Rot. Bonds7

About 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 174013586) has the molecular formula C35H37ClF2N8O3 and a molecular weight of 691.18 g/mol. Its IUPAC name is 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID174013586
Molecular FormulaC35H37ClF2N8O3
Molecular Weight691.18 g/mol
Exact Mass690.26
IUPAC Name2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=CC1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C35H37ClF2N8O3/c1-44(2)33(48)26(39)15-21-18-45(11-5-10-40-21)32-24-17-41-30(23-16-22(47)14-20-6-7-25(37)28(36)27(20)23)29(38)31(24)42-34(43-32)49-19-35-8-3-12-46(35)13-4-9-35/h6-7,14-17,47H,3-5,8-13,18-19,39H2,1-2H3
InChIKeyXFHZSCDCBNGBNP-UHFFFAOYSA-N
XLogP5.07
TPSA133.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.18
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 174013586) is 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(N)=CC1=NCCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)ncc23)C1.
What is the InChIKey of 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is XFHZSCDCBNGBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N8O3/c1-44(2)33(48)26(39)15-21-18-45(11-5-10-40-21)32-24-17-41-30(23-16-22(47)14-20-6-7-25(37)28(36)27(20)23)29(38)31(24)42-34(43-32)49-19-35-8-3-12-46(35)13-4-9-35/h6-7,14-17,47H,3-5,8-13,18-19,39H2,1-2H3.
What are the key properties of 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 691.18 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 174013586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).