3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid

C22H30ClN7O4 — CID 121292642

IUPAC3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](O)C1N(C(=O)O)CCC1(COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(C)(C)C
InChIInChI=1S/C22H30ClN7O4/c1-12(31)16-22(21(2,3)4,6-7-30(16)20(32)33)11-34-18-15-14(23)9-24-17(15)27-19(28-18)26-13-8-25-29(5)10-13/h8-10,12,16,31H,6-7,11H2,1-5H3,(H,32,33)(H2,24,26,27,28)/t12-,16?,22?/m0/s1
InChIKeyKMFVTHDNVUNATH-WNRSLPTDSA-N
MW491.98 g/mol
LogP3.63
Rot. Bonds6

About 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid

3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid (PubChem CID 121292642) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
PubChem CID121292642
Molecular FormulaC22H30ClN7O4
Molecular Weight491.98 g/mol
Exact Mass491.20
IUPAC Name3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](O)C1N(C(=O)O)CCC1(COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(C)(C)C
InChIInChI=1S/C22H30ClN7O4/c1-12(31)16-22(21(2,3)4,6-7-30(16)20(32)33)11-34-18-15-14(23)9-24-17(15)27-19(28-18)26-13-8-25-29(5)10-13/h8-10,12,16,31H,6-7,11H2,1-5H3,(H,32,33)(H2,24,26,27,28)/t12-,16?,22?/m0/s1
InChIKeyKMFVTHDNVUNATH-WNRSLPTDSA-N
XLogP3.63
TPSA141.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid (CID 121292642) is 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid is C[C@H](O)C1N(C(=O)O)CCC1(COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KMFVTHDNVUNATH-WNRSLPTDSA-N. The full InChI is InChI=1S/C22H30ClN7O4/c1-12(31)16-22(21(2,3)4,6-7-30(16)20(32)33)11-34-18-15-14(23)9-24-17(15)27-19(28-18)26-13-8-25-29(5)10-13/h8-10,12,16,31H,6-7,11H2,1-5H3,(H,32,33)(H2,24,26,27,28)/t12-,16?,22?/m0/s1.
What are the key properties of 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 491.98 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121292642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).