3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C29H40Cl2N20O3 — CID 25115578

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(N3CCOCC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C29H40Cl2N20O3/c30-17-21(34)42-19(32)15(40-17)23(52)44-25(36)38-13-1-5-49(6-2-13)27-46-28(48-29(47-27)51-9-11-54-12-10-51)50-7-3-14(4-8-50)39-26(37)45-24(53)16-20(33)43-22(35)18(31)41-16/h13-14H,1-12H2,(H4,32,34,42)(H4,33,35,43)(H3,36,38,44,52)(H3,37,39,45,53)
InChIKeyKPPUZNHXXZMQNR-UHFFFAOYSA-N
MW787.68 g/mol
LogP-1.65
Rot. Bonds7

About 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25115578) has the molecular formula C29H40Cl2N20O3 and a molecular weight of 787.68 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID25115578
Molecular FormulaC29H40Cl2N20O3
Molecular Weight787.68 g/mol
Exact Mass786.30
IUPAC Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(N3CCOCC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C29H40Cl2N20O3/c30-17-21(34)42-19(32)15(40-17)23(52)44-25(36)38-13-1-5-49(6-2-13)27-46-28(48-29(47-27)51-9-11-54-12-10-51)50-7-3-14(4-8-50)39-26(37)45-24(53)16-20(33)43-22(35)18(31)41-16/h13-14H,1-12H2,(H4,32,34,42)(H4,33,35,43)(H3,36,38,44,52)(H3,37,39,45,53)
InChIKeyKPPUZNHXXZMQNR-UHFFFAOYSA-N
XLogP-1.65
TPSA348.22 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.68
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25115578) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(N3CCOCC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is KPPUZNHXXZMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl2N20O3/c30-17-21(34)42-19(32)15(40-17)23(52)44-25(36)38-13-1-5-49(6-2-13)27-46-28(48-29(47-27)51-9-11-54-12-10-51)50-7-3-14(4-8-50)39-26(37)45-24(53)16-20(33)43-22(35)18(31)41-16/h13-14H,1-12H2,(H4,32,34,42)(H4,33,35,43)(H3,36,38,44,52)(H3,37,39,45,53).
What are the key properties of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 787.68 g/mol, XLogP of -1.65, 7 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25115578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).