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

C24H37ClFN9O3 — CID 129133260

IUPAC3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3C)CC2)CC1
InChIInChI=1S/C24H37ClFN9O3/c1-32-7-9-35(10-8-32)24(37)15-3-5-34(6-4-15)20-17(25)12-28-13-18(20)30-23(36)19(21(27)31-38)22-29-11-16(26)14-33(22)2/h12-13,15-16,19,21-22,29H,3-11,14,27H2,1-2H3,(H,30,36)
InChIKeyIXCHJYADYOSMBA-UHFFFAOYSA-N
MW554.07 g/mol
LogP0.53
Rot. Bonds7

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

3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129133260) has the molecular formula C24H37ClFN9O3 and a molecular weight of 554.07 g/mol. Its IUPAC name is 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID129133260
Molecular FormulaC24H37ClFN9O3
Molecular Weight554.07 g/mol
Exact Mass553.27
IUPAC Name3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3C)CC2)CC1
InChIInChI=1S/C24H37ClFN9O3/c1-32-7-9-35(10-8-32)24(37)15-3-5-34(6-4-15)20-17(25)12-28-13-18(20)30-23(36)19(21(27)31-38)22-29-11-16(26)14-33(22)2/h12-13,15-16,19,21-22,29H,3-11,14,27H2,1-2H3,(H,30,36)
InChIKeyIXCHJYADYOSMBA-UHFFFAOYSA-N
XLogP0.53
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129133260) is 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CCN(C(=O)C2CCN(c3c(Cl)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3C)CC2)CC1.
What is the InChIKey of 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is IXCHJYADYOSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClFN9O3/c1-32-7-9-35(10-8-32)24(37)15-3-5-34(6-4-15)20-17(25)12-28-13-18(20)30-23(36)19(21(27)31-38)22-29-11-16(26)14-33(22)2/h12-13,15-16,19,21-22,29H,3-11,14,27H2,1-2H3,(H,30,36).
What are the key properties of 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 554.07 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129133260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).