N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C27H30N8O2S — CID 140733094

IUPACN-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILES[C-]#[N+]c1cc2ccn(Cc3cccnc3N(C)S(C)(=O)=O)c2nc1Nc1ccc(N2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H30N8O2S/c1-19-17-34(15-13-29-19)23-9-7-22(8-10-23)31-25-24(28-2)16-20-11-14-35(27(20)32-25)18-21-6-5-12-30-26(21)33(3)38(4,36)37/h5-12,14,16,19,29H,13,15,17-18H2,1,3-4H3,(H,31,32)/t19-/m0/s1
InChIKeyNDSGAVVJRXXTAI-IBGZPJMESA-N
MW530.66 g/mol
LogP3.97
Rot. Bonds7

About N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 140733094) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID140733094
Molecular FormulaC27H30N8O2S
Molecular Weight530.66 g/mol
Exact Mass530.22
IUPAC NameN-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILES[C-]#[N+]c1cc2ccn(Cc3cccnc3N(C)S(C)(=O)=O)c2nc1Nc1ccc(N2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H30N8O2S/c1-19-17-34(15-13-29-19)23-9-7-22(8-10-23)31-25-24(28-2)16-20-11-14-35(27(20)32-25)18-21-6-5-12-30-26(21)33(3)38(4,36)37/h5-12,14,16,19,29H,13,15,17-18H2,1,3-4H3,(H,31,32)/t19-/m0/s1
InChIKeyNDSGAVVJRXXTAI-IBGZPJMESA-N
XLogP3.97
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 140733094) is N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is [C-]#[N+]c1cc2ccn(Cc3cccnc3N(C)S(C)(=O)=O)c2nc1Nc1ccc(N2CCN[C@@H](C)C2)cc1.
What is the InChIKey of N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is NDSGAVVJRXXTAI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-19-17-34(15-13-29-19)23-9-7-22(8-10-23)31-25-24(28-2)16-20-11-14-35(27(20)32-25)18-21-6-5-12-30-26(21)33(3)38(4,36)37/h5-12,14,16,19,29H,13,15,17-18H2,1,3-4H3,(H,31,32)/t19-/m0/s1.
What are the key properties of N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 530.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 140733094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).