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

C23H37F2N9O2 — CID 90211702

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCCCC1C(=O)N1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C23H37F2N9O2/c1-32-5-3-2-4-17(32)23(36)34-8-6-33(7-9-34)19-15(25)12-28-13-16(19)31-22(35)18(20(26)27)21-29-10-14(24)11-30-21/h12-14,17-18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35)
InChIKeyWCYDHBOSNNDHBU-UHFFFAOYSA-N
MW509.61 g/mol
LogP-0.99
Rot. Bonds6

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

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90211702) has the molecular formula C23H37F2N9O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
PubChem CID90211702
Molecular FormulaC23H37F2N9O2
Molecular Weight509.61 g/mol
Exact Mass509.30
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CCCCC1C(=O)N1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C23H37F2N9O2/c1-32-5-3-2-4-17(32)23(36)34-8-6-33(7-9-34)19-15(25)12-28-13-16(19)31-22(35)18(20(26)27)21-29-10-14(24)11-30-21/h12-14,17-18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35)
InChIKeyWCYDHBOSNNDHBU-UHFFFAOYSA-N
XLogP-0.99
TPSA144.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 5-0.99
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-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide (CID 90211702) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide is CN1CCCCC1C(=O)N1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is WCYDHBOSNNDHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N9O2/c1-32-5-3-2-4-17(32)23(36)34-8-6-33(7-9-34)19-15(25)12-28-13-16(19)31-22(35)18(20(26)27)21-29-10-14(24)11-30-21/h12-14,17-18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 509.61 g/mol, XLogP of -0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).