nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate

C20H21N7O3 — CID 175580907

IUPACnitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate
SMILESC[C@H]1CNCCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C(=O)ON=O)ccn1
InChIInChI=1S/C20H21N7O3/c1-12-9-21-6-7-26(12)18-17-15(13-2-3-13)10-27(19(17)24-11-23-18)16-8-14(4-5-22-16)20(28)30-25-29/h4-5,8,10-13,21H,2-3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyRILLDDQRBXWFAG-LBPRGKRZSA-N
MW407.43 g/mol
LogP2.33
Rot. Bonds5

About nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate

nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate (PubChem CID 175580907) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namenitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate
PubChem CID175580907
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namenitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate
SMILESC[C@H]1CNCCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C(=O)ON=O)ccn1
InChIInChI=1S/C20H21N7O3/c1-12-9-21-6-7-26(12)18-17-15(13-2-3-13)10-27(19(17)24-11-23-18)16-8-14(4-5-22-16)20(28)30-25-29/h4-5,8,10-13,21H,2-3,6-7,9H2,1H3/t12-/m0/s1
InChIKeyRILLDDQRBXWFAG-LBPRGKRZSA-N
XLogP2.33
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate?
The IUPAC name of nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate (CID 175580907) is nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate?
The canonical SMILES for nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate is C[C@H]1CNCCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C(=O)ON=O)ccn1.
What is the InChIKey of nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate?
The InChIKey is RILLDDQRBXWFAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12-9-21-6-7-26(12)18-17-15(13-2-3-13)10-27(19(17)24-11-23-18)16-8-14(4-5-22-16)20(28)30-25-29/h4-5,8,10-13,21H,2-3,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate?
nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 175580907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).