3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C25H49N9O — CID 123630455

IUPAC3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCC(C)N1CC(CC#N)CN(CC)C1C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C25H49N9O/c1-5-18(3)34-17-19(7-9-26)16-32(6-2)25(34)22(23(27)28)24(35)30-20-15-29-10-8-21(20)33-13-11-31(4)12-14-33/h18-23,25,29H,5-8,10-17,27-28H2,1-4H3,(H,30,35)
InChIKeyKCWTTWRJILSIJS-UHFFFAOYSA-N
MW491.73 g/mol
LogP-0.77
Rot. Bonds9

About 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123630455) has the molecular formula C25H49N9O and a molecular weight of 491.73 g/mol. Its IUPAC name is 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID123630455
Molecular FormulaC25H49N9O
Molecular Weight491.73 g/mol
Exact Mass491.41
IUPAC Name3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCC(C)N1CC(CC#N)CN(CC)C1C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C25H49N9O/c1-5-18(3)34-17-19(7-9-26)16-32(6-2)25(34)22(23(27)28)24(35)30-20-15-29-10-8-21(20)33-13-11-31(4)12-14-33/h18-23,25,29H,5-8,10-17,27-28H2,1-4H3,(H,30,35)
InChIKeyKCWTTWRJILSIJS-UHFFFAOYSA-N
XLogP-0.77
TPSA129.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.73
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123390858
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 164084883
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 164084884
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462822
3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide
CID 163736392
3,3-diamino-2-(1-cyclopentyl-5-methyl-1,3-diazinan-1-ium-2-yl)-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
CID 164078534
N-(3-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-3-oxopropyl)urea
CID 56743647
[3-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 95201604
[3-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 95201605
3,3-diamino-2-(1-cyclopentyl-5-methyl-1,3-diazinan-2-yl)-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
CID 164078535

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 123630455) is 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CCC(C)N1CC(CC#N)CN(CC)C1C(C(=O)NC1CNCCC1N1CCN(C)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is KCWTTWRJILSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N9O/c1-5-18(3)34-17-19(7-9-26)16-32(6-2)25(34)22(23(27)28)24(35)30-20-15-29-10-8-21(20)33-13-11-31(4)12-14-33/h18-23,25,29H,5-8,10-17,27-28H2,1-4H3,(H,30,35).
What are the key properties of 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 491.73 g/mol, XLogP of -0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123630455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).