4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

C22H28BrClN8O2 — CID 143255923

IUPAC4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(C(=O)C(=O)NCCN(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28BrClN8O2/c1-30(2)12-9-27-21(33)22(34)32(15-5-3-14(24)4-6-15)16-7-10-31(11-8-16)20-17(18(23)25)19(26)28-13-29-20/h3-6,13,16,25H,7-12H2,1-2H3,(H,27,33)(H2,26,28,29)/b25-18-
InChIKeyXYWWLVJCNANPQV-BWAHOGKJSA-N
MW551.88 g/mol
LogP2.11
Rot. Bonds7

About 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 143255923) has the molecular formula C22H28BrClN8O2 and a molecular weight of 551.88 g/mol. Its IUPAC name is 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

Compound Name4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
PubChem CID143255923
Molecular FormulaC22H28BrClN8O2
Molecular Weight551.88 g/mol
Exact Mass550.12
IUPAC Name4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(C(=O)C(=O)NCCN(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28BrClN8O2/c1-30(2)12-9-27-21(33)22(34)32(15-5-3-14(24)4-6-15)16-7-10-31(11-8-16)20-17(18(23)25)19(26)28-13-29-20/h3-6,13,16,25H,7-12H2,1-2H3,(H,27,33)(H2,26,28,29)/b25-18-
InChIKeyXYWWLVJCNANPQV-BWAHOGKJSA-N
XLogP2.11
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.88
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The IUPAC name of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 143255923) is 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.
What is the SMILES notation for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The canonical SMILES for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(C(=O)C(=O)NCCN(C)C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
The InChIKey is XYWWLVJCNANPQV-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H28BrClN8O2/c1-30(2)12-9-27-21(33)22(34)32(15-5-3-14(24)4-6-15)16-7-10-31(11-8-16)20-17(18(23)25)19(26)28-13-29-20/h3-6,13,16,25H,7-12H2,1-2H3,(H,27,33)(H2,26,28,29)/b25-18-.
What are the key properties of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?
4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 551.88 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 143255923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).