3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide

C28H52F2N8O2+2 — CID 123560661

IUPAC3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
SMILESCCCC(CC)=[N+]1CC(F)C=[N+](C)C1C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C(N)N
InChIInChI=1S/C28H51F2N8O2/c1-4-6-20(5-2)38-18-19(29)17-35(3)28(38)24(26(31)32)27(39)34-23-16-33-15-22(30)25(23)37-9-7-21(8-10-37)36-11-13-40-14-12-36/h17,19,21-26,28,33H,4-16,18,31-32H2,1-3H3/q+1/p+1
InChIKeyIPRJMTWCJIBPAS-UHFFFAOYSA-O
MW570.77 g/mol
LogP-0.51
Rot. Bonds9

About 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123560661) has the molecular formula C28H52F2N8O2+2 and a molecular weight of 570.77 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
PubChem CID123560661
Molecular FormulaC28H52F2N8O2+2
Molecular Weight570.77 g/mol
Exact Mass570.42
IUPAC Name3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
SMILESCCCC(CC)=[N+]1CC(F)C=[N+](C)C1C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C(N)N
InChIInChI=1S/C28H51F2N8O2/c1-4-6-20(5-2)38-18-19(29)17-35(3)28(38)24(26(31)32)27(39)34-23-16-33-15-22(30)25(23)37-9-7-21(8-10-37)36-11-13-40-14-12-36/h17,19,21-26,28,33H,4-16,18,31-32H2,1-3H3/q+1/p+1
InChIKeyIPRJMTWCJIBPAS-UHFFFAOYSA-O
XLogP-0.51
TPSA114.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.77
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-ethyl-5-fluoro-3-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123602618
3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-(4-methoxypiperidin-1-yl)piperidin-3-yl]propanamide
CID 124002237
2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 138645451
2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
CID 155150578
2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
CID 155150810
2-(diaminomethyl)-3-(2-fluorobutylideneamino)-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-3-yl]butanamide
CID 156280899
3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
CID 157204413
3,3-diamino-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 159001339
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[hydroxy-(4-methylmorpholin-3-yl)methyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 169885343

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide (CID 123560661) is 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide is CCCC(CC)=[N+]1CC(F)C=[N+](C)C1C(C(=O)NC1CNCC(F)C1N1CCC(N2CCOCC2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is IPRJMTWCJIBPAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H51F2N8O2/c1-4-6-20(5-2)38-18-19(29)17-35(3)28(38)24(26(31)32)27(39)34-23-16-33-15-22(30)25(23)37-9-7-21(8-10-37)36-11-13-40-14-12-36/h17,19,21-26,28,33H,4-16,18,31-32H2,1-3H3/q+1/p+1.
What are the key properties of 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 570.77 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).