3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

C23H37F2N9O2 — CID 90211959

IUPAC3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCCN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C23H37F2N9O2/c1-2-32-4-3-14(13-32)23(36)34-7-5-33(6-8-34)19-16(25)11-28-12-17(19)31-22(35)18(20(26)27)21-29-9-15(24)10-30-21/h11-12,14-15,18,20-21,29-30H,2-10,13,26-27H2,1H3,(H,31,35)
InChIKeyMZTQQJMGIVPSAL-UHFFFAOYSA-N
MW509.61 g/mol
LogP-1.13
Rot. Bonds7

About 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 90211959) has the molecular formula C23H37F2N9O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
PubChem CID90211959
Molecular FormulaC23H37F2N9O2
Molecular Weight509.61 g/mol
Exact Mass509.30
IUPAC Name3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCCN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C23H37F2N9O2/c1-2-32-4-3-14(13-32)23(36)34-7-5-33(6-8-34)19-16(25)11-28-12-17(19)31-22(35)18(20(26)27)21-29-9-15(24)10-30-21/h11-12,14-15,18,20-21,29-30H,2-10,13,26-27H2,1H3,(H,31,35)
InChIKeyMZTQQJMGIVPSAL-UHFFFAOYSA-N
XLogP-1.13
TPSA144.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (CID 90211959) is 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is CCN1CCC(C(=O)N2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The InChIKey is MZTQQJMGIVPSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N9O2/c1-2-32-4-3-14(13-32)23(36)34-7-5-33(6-8-34)19-16(25)11-28-12-17(19)31-22(35)18(20(26)27)21-29-9-15(24)10-30-21/h11-12,14-15,18,20-21,29-30H,2-10,13,26-27H2,1H3,(H,31,35).
What are the key properties of 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 509.61 g/mol, XLogP of -1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 90211959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).