N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide

C51H57Cl2N13O3 — CID 139524313

About N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide

N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide (PubChem CID 139524313) has the molecular formula C51H57Cl2N13O3 and a molecular weight of 971.01 g/mol. Its IUPAC name is N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
• PubChem CID: 139524313
• Molecular Formula: C51H57Cl2N13O3
• Molecular Weight: 971.01 g/mol
• Exact Mass: 969.41
• IUPAC Name: N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
• SMILES: Cc1noc(Cc2nc(NC3CCN(Cc4ccc(NC(=O)CCCN(C)C)cc4)CC3)nc(-c3c[nH]c4ccccc34)c2Cl)c1-c1nc(NC2CCN(C(=O)c3ccc(N)cc3)CC2)ncc1Cl
• InChI: InChI=1S/C51H57Cl2N13O3/c1-31-45(48-40(52)29-56-50(62-48)58-37-20-25-66(26-21-37)49(68)33-12-14-34(54)15-13-33)43(69-63-31)27-42-46(53)47(39-28-55-41-8-5-4-7-38(39)41)61-51(60-42)59-36-18-23-65(24-19-36)30-32-10-16-35(17-11-32)57-44(67)9-6-22-64(2)3/h4-5,7-8,10-17,28-29,36-37,55H,6,9,18-27,30,54H2,1-3H3,(H,57,67)(H,56,58,62)(H,59,60,61)
• InChIKey: BTOZRVNPORNARD-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 199.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.01
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide (CID 139524313) is N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide is Cc1noc(Cc2nc(NC3CCN(Cc4ccc(NC(=O)CCCN(C)C)cc4)CC3)nc(-c3c[nH]c4ccccc34)c2Cl)c1-c1nc(NC2CCN(C(=O)c3ccc(N)cc3)CC2)ncc1Cl.

What is the InChIKey of N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?

The InChIKey is BTOZRVNPORNARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57Cl2N13O3/c1-31-45(48-40(52)29-56-50(62-48)58-37-20-25-66(26-21-37)49(68)33-12-14-34(54)15-13-33)43(69-63-31)27-42-46(53)47(39-28-55-41-8-5-4-7-38(39)41)61-51(60-42)59-36-18-23-65(24-19-36)30-32-10-16-35(17-11-32)57-44(67)9-6-22-64(2)3/h4-5,7-8,10-17,28-29,36-37,55H,6,9,18-27,30,54H2,1-3H3,(H,57,67)(H,56,58,62)(H,59,60,61).

What are the key properties of N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide?

N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide has a molecular weight of 971.01 g/mol, XLogP of 8.93, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 139524313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).