tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate

C32H36ClN7O3 — CID 122514604

IUPACtert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate
SMILESC=CC(=O)NC1CC[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(Cl)c(-c2n[nH]c3ccccc23)n1
InChIInChI=1S/C32H36ClN7O3/c1-5-27(41)35-25-16-15-21(40(31(42)43-32(2,3)4)19-20-11-7-6-8-12-20)17-26(25)36-30-34-18-23(33)29(37-30)28-22-13-9-10-14-24(22)38-39-28/h5-14,18,21,25-26H,1,15-17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37)/t21-,25?,26+/m0/s1
InChIKeyHQFJEDVITSTEOU-PYOKFVPOSA-N
MW602.14 g/mol
LogP6.11
Rot. Bonds8

About tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate

tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate (PubChem CID 122514604) has the molecular formula C32H36ClN7O3 and a molecular weight of 602.14 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate
PubChem CID122514604
Molecular FormulaC32H36ClN7O3
Molecular Weight602.14 g/mol
Exact Mass601.26
IUPAC Nametert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate
SMILESC=CC(=O)NC1CC[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(Cl)c(-c2n[nH]c3ccccc23)n1
InChIInChI=1S/C32H36ClN7O3/c1-5-27(41)35-25-16-15-21(40(31(42)43-32(2,3)4)19-20-11-7-6-8-12-20)17-26(25)36-30-34-18-23(33)29(37-30)28-22-13-9-10-14-24(22)38-39-28/h5-14,18,21,25-26H,1,15-17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37)/t21-,25?,26+/m0/s1
InChIKeyHQFJEDVITSTEOU-PYOKFVPOSA-N
XLogP6.11
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.14
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate (CID 122514604) is tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate is C=CC(=O)NC1CC[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(Cl)c(-c2n[nH]c3ccccc23)n1.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate?
The InChIKey is HQFJEDVITSTEOU-PYOKFVPOSA-N. The full InChI is InChI=1S/C32H36ClN7O3/c1-5-27(41)35-25-16-15-21(40(31(42)43-32(2,3)4)19-20-11-7-6-8-12-20)17-26(25)36-30-34-18-23(33)29(37-30)28-22-13-9-10-14-24(22)38-39-28/h5-14,18,21,25-26H,1,15-17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37)/t21-,25?,26+/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate?
tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate has a molecular weight of 602.14 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate is sourced from PubChem (CID 122514604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).