N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C30H35N7O2 — CID 44583203

IUPACN-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILES[3H]C([3H])(CN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1)C([3H])([3H])c1ccccc1
InChIInChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)/i8T2,11T2
InChIKeyMIUCZFWBCFZKEU-INIJAGOKSA-N
MW533.69 g/mol
LogP3.56
Rot. Bonds10

About N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 44583203) has the molecular formula C30H35N7O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID44583203
Molecular FormulaC30H35N7O2
Molecular Weight533.69 g/mol
Exact Mass533.32
IUPAC NameN-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILES[3H]C([3H])(CN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1)C([3H])([3H])c1ccccc1
InChIInChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)/i8T2,11T2
InChIKeyMIUCZFWBCFZKEU-INIJAGOKSA-N
XLogP3.56
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 44583203) is N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is [3H]C([3H])(CN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1)C([3H])([3H])c1ccccc1.
What is the InChIKey of N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is MIUCZFWBCFZKEU-INIJAGOKSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)/i8T2,11T2.
What are the key properties of N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 533.69 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 44583203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).