(2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate

C29H38ClN9O7 — CID 129152606

About (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate

(2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate (PubChem CID 129152606) has the molecular formula C29H38ClN9O7 and a molecular weight of 660.13 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate
• PubChem CID: 129152606
• Molecular Formula: C29H38ClN9O7
• Molecular Weight: 660.13 g/mol
• Exact Mass: 659.26
• IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate
• SMILES: CC1(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CCN(C(=O)CCc2ccc(OCC(=O)OCC(=O)N3CCOCC3)cc2)CC1
• InChI: InChI=1S/C29H38ClN9O7/c1-29(37-28(33)36-27(43)23-25(31)35-26(32)24(30)34-23)8-10-38(11-9-29)20(40)7-4-18-2-5-19(6-3-18)45-17-22(42)46-16-21(41)39-12-14-44-15-13-39/h2-3,5-6H,4,7-17H2,1H3,(H4,31,32,35)(H3,33,36,37,43)
• InChIKey: HYRXULWANRLUFS-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 230.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.13
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate?

The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate (CID 129152606) is (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate.

What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate?

The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate is CC1(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CCN(C(=O)CCc2ccc(OCC(=O)OCC(=O)N3CCOCC3)cc2)CC1.

What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate?

The InChIKey is HYRXULWANRLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN9O7/c1-29(37-28(33)36-27(43)23-25(31)35-26(32)24(30)34-23)8-10-38(11-9-29)20(40)7-4-18-2-5-19(6-3-18)45-17-22(42)46-16-21(41)39-12-14-44-15-13-39/h2-3,5-6H,4,7-17H2,1H3,(H4,31,32,35)(H3,33,36,37,43).

What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate?

(2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate has a molecular weight of 660.13 g/mol, XLogP of 0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-2-oxoethyl) 2-[4-[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-4-methylpiperidin-1-yl]-3-oxopropyl]phenoxy]acetate is sourced from PubChem (CID 129152606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).