(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine

C21H29N9O3 — CID 137179007

IUPAC(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(Cn1ncc2c(N3CC[C@H](OCc4nonc4C)C3)nc(C(C)(C)C)nc21)\C(C)=N/O
InChIInChI=1S/C21H29N9O3/c1-12(26-31)16(22)10-30-19-15(8-23-30)18(24-20(25-19)21(3,4)5)29-7-6-14(9-29)32-11-17-13(2)27-33-28-17/h8,14,22,31H,6-7,9-11H2,1-5H3/b22-16-,26-12-/t14-/m0/s1
InChIKeyITZFAGKTGMYBRI-OGOITMLZSA-N
MW455.52 g/mol
LogP2.48
Rot. Bonds7

About (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine

(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine (PubChem CID 137179007) has the molecular formula C21H29N9O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine
PubChem CID137179007
Molecular FormulaC21H29N9O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine
SMILES[H]/N=C(Cn1ncc2c(N3CC[C@H](OCc4nonc4C)C3)nc(C(C)(C)C)nc21)\C(C)=N/O
InChIInChI=1S/C21H29N9O3/c1-12(26-31)16(22)10-30-19-15(8-23-30)18(24-20(25-19)21(3,4)5)29-7-6-14(9-29)32-11-17-13(2)27-33-28-17/h8,14,22,31H,6-7,9-11H2,1-5H3/b22-16-,26-12-/t14-/m0/s1
InChIKeyITZFAGKTGMYBRI-OGOITMLZSA-N
XLogP2.48
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine (CID 137179007) is (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine is [H]/N=C(Cn1ncc2c(N3CC[C@H](OCc4nonc4C)C3)nc(C(C)(C)C)nc21)\C(C)=N/O.
What is the InChIKey of (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine?
The InChIKey is ITZFAGKTGMYBRI-OGOITMLZSA-N. The full InChI is InChI=1S/C21H29N9O3/c1-12(26-31)16(22)10-30-19-15(8-23-30)18(24-20(25-19)21(3,4)5)29-7-6-14(9-29)32-11-17-13(2)27-33-28-17/h8,14,22,31H,6-7,9-11H2,1-5H3/b22-16-,26-12-/t14-/m0/s1.
What are the key properties of (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine?
(NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine has a molecular weight of 455.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[4-[6-tert-butyl-4-[(3S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137179007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).