N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C19H23ClN6O3S — CID 90331211

IUPACN-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)ncc1Cl
InChIInChI=1S/C19H23ClN6O3S/c1-3-17(27)23-15-8-4-5-9-16(15)24-18-14(20)11-21-19(25-18)22-13-7-6-10-26(12-13)30(2,28)29/h3-5,8-9,11,13H,1,6-7,10,12H2,2H3,(H,23,27)(H2,21,22,24,25)/t13-/m0/s1
InChIKeyHYVNYDUQTCIFNS-ZDUSSCGKSA-N
MW450.95 g/mol
LogP2.83
Rot. Bonds7

About N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331211) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90331211
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC NameN-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)ncc1Cl
InChIInChI=1S/C19H23ClN6O3S/c1-3-17(27)23-15-8-4-5-9-16(15)24-18-14(20)11-21-19(25-18)22-13-7-6-10-26(12-13)30(2,28)29/h3-5,8-9,11,13H,1,6-7,10,12H2,2H3,(H,23,27)(H2,21,22,24,25)/t13-/m0/s1
InChIKeyHYVNYDUQTCIFNS-ZDUSSCGKSA-N
XLogP2.83
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 52.83
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 N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331211) is N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HYVNYDUQTCIFNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-3-17(27)23-15-8-4-5-9-16(15)24-18-14(20)11-21-19(25-18)22-13-7-6-10-26(12-13)30(2,28)29/h3-5,8-9,11,13H,1,6-7,10,12H2,2H3,(H,23,27)(H2,21,22,24,25)/t13-/m0/s1.
What are the key properties of N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 450.95 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90331211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).