[6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium

C29H40FN8O3+ — CID 162382826

About [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium

[6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium (PubChem CID 162382826) has the molecular formula C29H40FN8O3+ and a molecular weight of 567.69 g/mol. Its IUPAC name is [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium.

Molecular Properties

• Compound Name: [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
• PubChem CID: 162382826
• Molecular Formula: C29H40FN8O3+
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.32
• IUPAC Name: [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2c(C)ccc(N)c2C=[NH2+])CC3)[C@@H](C)C1
• InChI: InChI=1S/C29H39FN8O3/c1-18-6-7-23(32)22(16-31)26(18)36-11-8-21-24(9-12-36)33-29(41-15-10-25(39)35(4)5)34-27(21)38-14-13-37(17-19(38)2)28(40)20(3)30/h6-7,16,19,31H,3,8-15,17,32H2,1-2,4-5H3/p+1/t19-/m0/s1
• InChIKey: HMJVVAKPKKEENH-IBGZPJMESA-O
• XLogP: 0.53
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?

The IUPAC name of [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium (CID 162382826) is [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium.

What is the SMILES notation for [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?

The canonical SMILES for [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium is C=C(F)C(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2c(C)ccc(N)c2C=[NH2+])CC3)[C@@H](C)C1.

What is the InChIKey of [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?

The InChIKey is HMJVVAKPKKEENH-IBGZPJMESA-O. The full InChI is InChI=1S/C29H39FN8O3/c1-18-6-7-23(32)22(16-31)26(18)36-11-8-21-24(9-12-36)33-29(41-15-10-25(39)35(4)5)34-27(21)38-14-13-37(17-19(38)2)28(40)20(3)30/h6-7,16,19,31H,3,8-15,17,32H2,1-2,4-5H3/p+1/t19-/m0/s1.

What are the key properties of [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium?

[6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium has a molecular weight of 567.69 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium is sourced from PubChem (CID 162382826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).