3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

C23H37ClFN9O2 — CID 90212078

IUPAC3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1
InChIInChI=1S/C23H37ClFN9O2/c1-32-6-8-34(9-7-32)23(36)14-2-4-33(5-3-14)19-16(24)12-28-13-17(19)31-22(35)18(20(26)27)21-29-10-15(25)11-30-21/h12-15,18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35)
InChIKeyIFVNKJYBTLKTFP-UHFFFAOYSA-N
MW526.06 g/mol
LogP-0.62
Rot. Bonds6

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

3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 90212078) has the molecular formula C23H37ClFN9O2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
PubChem CID90212078
Molecular FormulaC23H37ClFN9O2
Molecular Weight526.06 g/mol
Exact Mass525.27
IUPAC Name3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1
InChIInChI=1S/C23H37ClFN9O2/c1-32-6-8-34(9-7-32)23(36)14-2-4-33(5-3-14)19-16(24)12-28-13-17(19)31-22(35)18(20(26)27)21-29-10-15(25)11-30-21/h12-15,18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35)
InChIKeyIFVNKJYBTLKTFP-UHFFFAOYSA-N
XLogP-0.62
TPSA144.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 5-0.62
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-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (CID 90212078) is 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is CN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)CC1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The InChIKey is IFVNKJYBTLKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClFN9O2/c1-32-6-8-34(9-7-32)23(36)14-2-4-33(5-3-14)19-16(24)12-28-13-17(19)31-22(35)18(20(26)27)21-29-10-15(25)11-30-21/h12-15,18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35).
What are the key properties of 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 526.06 g/mol, XLogP of -0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 90212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).